(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide

C16H16ClN3O3S3 — CID 41398145

IUPAC(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide
SMILESCc1sc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(C#N)c1C
InChIInChI=1S/C16H16ClN3O3S3/c1-9-10(2)24-16(11(9)8-18)19-15(21)12-4-3-7-20(12)26(22,23)14-6-5-13(17)25-14/h5-6,12H,3-4,7H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyVFAXWQNVOOTZLT-LBPRGKRZSA-N
MW429.98 g/mol
LogP3.74
Rot. Bonds4

About (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide (PubChem CID 41398145) has the molecular formula C16H16ClN3O3S3 and a molecular weight of 429.98 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide
PubChem CID41398145
Molecular FormulaC16H16ClN3O3S3
Molecular Weight429.98 g/mol
Exact Mass429.00
IUPAC Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide
SMILESCc1sc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(C#N)c1C
InChIInChI=1S/C16H16ClN3O3S3/c1-9-10(2)24-16(11(9)8-18)19-15(21)12-4-3-7-20(12)26(22,23)14-6-5-13(17)25-14/h5-6,12H,3-4,7H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyVFAXWQNVOOTZLT-LBPRGKRZSA-N
XLogP3.74
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 31700861
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614870
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614869
1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16830926
methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 44918780
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2,4-dimethylphenyl)pyrrolidine-2-carboxamide
CID 42937535
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methylphenyl)piperidine-2-carboxamide
CID 16826687
1-(4-chlorophenyl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)piperidine-4-carboxamide
CID 18589778
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methyl-2-pyridinyl)piperidine-2-carboxamide
CID 41343401
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 51648877
(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 7063076
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
CID 16830859

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide (CID 41398145) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide is Cc1sc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(C#N)c1C.
What is the InChIKey of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is VFAXWQNVOOTZLT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClN3O3S3/c1-9-10(2)24-16(11(9)8-18)19-15(21)12-4-3-7-20(12)26(22,23)14-6-5-13(17)25-14/h5-6,12H,3-4,7H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 429.98 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 41398145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).