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ethyl 2-(3-(4-methylpiperazin-1-yl)propanamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate dioxalate

PubChem CID
16241184
Structure
ethyl 2-(3-(4-methylpiperazin-1-yl)propanamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate dioxalate_small.png
ethyl 2-(3-(4-methylpiperazin-1-yl)propanamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate dioxalate_3D_Structure.png
Molecular Formula
Synonyms
  • 1051944-46-7
  • ethyl 2-(3-(4-methylpiperazin-1-yl)propanamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate dioxalate
  • ETHYL 2-[3-(4-METHYLPIPERAZIN-1-YL)PROPANAMIDO]-4H,5H,6H,7H,8H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXYLATE; BIS(OXALIC ACID)
  • ethyl 2-[3-(4-methylpiperazin-1-yl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;oxalic acid
  • AKOS000811165
Molecular Weight
573.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2007-07-30
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
ethyl 2-(3-(4-methylpiperazin-1-yl)propanamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate dioxalate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[3-(4-methylpiperazin-1-yl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;oxalic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C20H31N3O3S.2C2H2O4/c1-3-26-20(25)18-15-7-5-4-6-8-16(15)27-19(18)21-17(24)9-10-23-13-11-22(2)12-14-23;2*3-1(4)2(5)6/h3-14H2,1-2H3,(H,21,24);2*(H,3,4)(H,5,6)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

BWCJJZSBEYMKFD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)CCN3CCN(CC3)C.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C24H35N3O11S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
573.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
573.19923011 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
573.19923011 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
239 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
582
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Information Sources

CONTENTS