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CID 25272331

PubChem CID
25272331
Structure
CID 25272331_small.png
Molecular Formula
Status
Non-live
Molecular Weight
320.4 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25272331.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl (4R)-5-cyano-2-methyl-6-sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C15H16N2O2S2/c1-8(2)19-15(18)12-9(3)17-14(20)10(7-16)13(12)11-5-4-6-21-11/h4-6,8,12-13,20H,1-3H3/t12?,13-/m1/s1

2.1.3 InChIKey

JPPQKWHECWWGOQ-ZGTCLIOFSA-N

2.1.4 SMILES

CC1=NC(=C([C@@H](C1C(=O)OC(C)C)C2=CC=CS2)C#N)S

2.2 Molecular Formula

C15H16N2O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
320.4 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
320.06532010 g/mol
Property Name
Monoisotopic Mass
Property Value
320.06532010 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.7 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
545
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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