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CID 44994516

PubChem CID
44994516
Structure
CID 44994516_small.png
Molecular Formula
Status
Non-live
Molecular Weight
390.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44994516.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2.1.2 InChI

InChI=1S/C19H22N2O3S2/c1-24-12-7-9-13(10-8-12)25-11-16(22)21-19-17(18(20)23)14-5-3-2-4-6-15(14)26-19/h7-10H,2-6,11H2,1H3,(H2,20,23)(H,21,22)

2.1.3 InChIKey

RUGAEMCPEUKYFA-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=C(C=C1)SCC(=O)NC2=C(C3=C(S2)CCCCC3)C(=O)N

2.2 Molecular Formula

C19H22N2O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
390.5 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
390.10718492 g/mol
Property Name
Monoisotopic Mass
Property Value
390.10718492 g/mol
Property Name
Topological Polar Surface Area
Property Value
135 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
497
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS