(3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide

C15H19ClN2O3S — CID 136585646

IUPAC(3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)c1C
InChIInChI=1S/C15H19ClN2O3S/c1-9-3-4-13(16)14(10(9)2)17-15(19)18-5-11-7-22(20,21)8-12(11)6-18/h3-4,11-12H,5-8H2,1-2H3,(H,17,19)/t11-,12+
InChIKeyLPRUCKUZHJTPGI-TXEJJXNPSA-N
MW342.85 g/mol
LogP2.47
Rot. Bonds1

About (3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide

(3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide (PubChem CID 136585646) has the molecular formula C15H19ClN2O3S and a molecular weight of 342.85 g/mol. Its IUPAC name is (3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
PubChem CID136585646
Molecular FormulaC15H19ClN2O3S
Molecular Weight342.85 g/mol
Exact Mass342.08
IUPAC Name(3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)c1C
InChIInChI=1S/C15H19ClN2O3S/c1-9-3-4-13(16)14(10(9)2)17-15(19)18-5-11-7-22(20,21)8-12(11)6-18/h3-4,11-12H,5-8H2,1-2H3,(H,17,19)/t11-,12+
InChIKeyLPRUCKUZHJTPGI-TXEJJXNPSA-N
XLogP2.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide with MolForge

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Related Compounds

2-[1-[(2,6-dichloro-3-methylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682753
N-(2,6-dichloro-3-methylphenyl)morpholine-4-carboxamide
CID 116653886
(3R)-1-[(2,6-dichloro-3-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127901
N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 122139878
N-(2,6-dichlorophenyl)-4-methylpiperazine-1-carboxamide
CID 108988464
(3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
CID 136585502
N-(2-chloro-6-methylphenyl)-3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 97268968
N-(2-chloro-4,6-dimethylphenyl)-4-methylpiperazine-1-carboxamide
CID 108988438
6-chloro-N,2,3-trimethylaniline
CID 131129366
(3R)-N-(2-chloro-6-methylphenyl)-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
CID 99634516
(3R)-N-(2,6-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111431144
N-(2-chloro-4,6-dimethylphenyl)-4-methylpiperidine-1-carboxamide
CID 108987995

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide (CID 136585646) is (3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide is Cc1ccc(Cl)c(NC(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)c1C.
What is the InChIKey of (3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
The InChIKey is LPRUCKUZHJTPGI-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H19ClN2O3S/c1-9-3-4-13(16)14(10(9)2)17-15(19)18-5-11-7-22(20,21)8-12(11)6-18/h3-4,11-12H,5-8H2,1-2H3,(H,17,19)/t11-,12+.
What are the key properties of (3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
(3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide has a molecular weight of 342.85 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 136585646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).