(3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid

C12H13N3O4S2 — CID 167915312

IUPAC(3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1nsc(N2C[C@@H]3CS(=O)(=O)C[C@]3(C(=O)O)C2)c1C#N
InChIInChI=1S/C12H13N3O4S2/c1-7-9(2-13)10(20-14-7)15-3-8-4-21(18,19)6-12(8,5-15)11(16)17/h8H,3-6H2,1H3,(H,16,17)/t8-,12-/m1/s1
InChIKeyNQGINKYDRIQWMN-PRHODGIISA-N
MW327.39 g/mol
LogP0.26
Rot. Bonds2

About (3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 167915312) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID167915312
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name(3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1nsc(N2C[C@@H]3CS(=O)(=O)C[C@]3(C(=O)O)C2)c1C#N
InChIInChI=1S/C12H13N3O4S2/c1-7-9(2-13)10(20-14-7)15-3-8-4-21(18,19)6-12(8,5-15)11(16)17/h8H,3-6H2,1H3,(H,16,17)/t8-,12-/m1/s1
InChIKeyNQGINKYDRIQWMN-PRHODGIISA-N
XLogP0.26
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid (CID 167915312) is (3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid is Cc1nsc(N2C[C@@H]3CS(=O)(=O)C[C@]3(C(=O)O)C2)c1C#N.
What is the InChIKey of (3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is NQGINKYDRIQWMN-PRHODGIISA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-7-9(2-13)10(20-14-7)15-3-8-4-21(18,19)6-12(8,5-15)11(16)17/h8H,3-6H2,1H3,(H,16,17)/t8-,12-/m1/s1.
What are the key properties of (3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 327.39 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(4-cyano-3-methyl-1,2-thiazol-5-yl)-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 167915312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).