(2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

C18H20ClN3O4S3 — CID 41398081

IUPAC(2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESNC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCCC2
InChIInChI=1S/C18H20ClN3O4S3/c19-13-7-8-14(28-13)29(25,26)22-9-3-5-11(22)17(24)21-18-15(16(20)23)10-4-1-2-6-12(10)27-18/h7-8,11H,1-6,9H2,(H2,20,23)(H,21,24)/t11-/m1/s1
InChIKeyOFUWQBDPCNVXJU-LLVKDONJSA-N
MW474.03 g/mol
LogP3.23
Rot. Bonds5

About (2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

(2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 41398081) has the molecular formula C18H20ClN3O4S3 and a molecular weight of 474.03 g/mol. Its IUPAC name is (2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
PubChem CID41398081
Molecular FormulaC18H20ClN3O4S3
Molecular Weight474.03 g/mol
Exact Mass473.03
IUPAC Name(2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESNC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCCC2
InChIInChI=1S/C18H20ClN3O4S3/c19-13-7-8-14(28-13)29(25,26)22-9-3-5-11(22)17(24)21-18-15(16(20)23)10-4-1-2-6-12(10)27-18/h7-8,11H,1-6,9H2,(H2,20,23)(H,21,24)/t11-/m1/s1
InChIKeyOFUWQBDPCNVXJU-LLVKDONJSA-N
XLogP3.23
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.03
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826353
methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 44918780
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108802658
(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 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16830745
methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 16924084
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 31700861
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
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 51648877

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (CID 41398081) is (2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is NC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCCC2.
What is the InChIKey of (2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is OFUWQBDPCNVXJU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20ClN3O4S3/c19-13-7-8-14(28-13)29(25,26)22-9-3-5-11(22)17(24)21-18-15(16(20)23)10-4-1-2-6-12(10)27-18/h7-8,11H,1-6,9H2,(H2,20,23)(H,21,24)/t11-/m1/s1.
What are the key properties of (2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
(2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 474.03 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 41398081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).