(3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide

C12H15ClN2O3S2 — CID 136588124

IUPAC(3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)s1)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1
InChIInChI=1S/C12H15ClN2O3S2/c13-11-2-1-9(19-11)5-14-12(16)15-6-8-3-4-20(17,18)10(8)7-15/h1-2,8,10H,3-7H2,(H,14,16)/t8-,10+/m0/s1
InChIKeyXBCLPUSQISNHGA-WCBMZHEXSA-N
MW334.85 g/mol
LogP1.73
Rot. Bonds2

About (3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide

(3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide (PubChem CID 136588124) has the molecular formula C12H15ClN2O3S2 and a molecular weight of 334.85 g/mol. Its IUPAC name is (3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide
PubChem CID136588124
Molecular FormulaC12H15ClN2O3S2
Molecular Weight334.85 g/mol
Exact Mass334.02
IUPAC Name(3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)s1)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1
InChIInChI=1S/C12H15ClN2O3S2/c13-11-2-1-9(19-11)5-14-12(16)15-6-8-3-4-20(17,18)10(8)7-15/h1-2,8,10H,3-7H2,(H,14,16)/t8-,10+/m0/s1
InChIKeyXBCLPUSQISNHGA-WCBMZHEXSA-N
XLogP1.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide with MolForge

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 75813166
(4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 124611075
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 51084818
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124606796
(3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide
CID 126797585
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]acetamide
CID 50988904
4-(4-carbamoyltriazol-1-yl)-N-[(5-chlorothiophen-2-yl)methyl]piperidine-1-carboxamide
CID 126826858
1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone
CID 130643268
1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 56815752
N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxothian-4-amine
CID 43614830
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid
CID 106005643
2-(1-aminocyclopentyl)-N-[(5-chlorothiophen-2-yl)methyl]acetamide
CID 64676702

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide (CID 136588124) is (3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide is O=C(NCc1ccc(Cl)s1)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide?
The InChIKey is XBCLPUSQISNHGA-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H15ClN2O3S2/c13-11-2-1-9(19-11)5-14-12(16)15-6-8-3-4-20(17,18)10(8)7-15/h1-2,8,10H,3-7H2,(H,14,16)/t8-,10+/m0/s1.
What are the key properties of (3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide?
(3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide has a molecular weight of 334.85 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide is sourced from PubChem (CID 136588124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).