methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate

C17H18ClN3O6S3 — CID 44918780

IUPACmethyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(C(N)=O)c1C
InChIInChI=1S/C17H18ClN3O6S3/c1-8-12(14(19)22)16(29-13(8)17(24)27-2)20-15(23)9-4-3-7-21(9)30(25,26)11-6-5-10(18)28-11/h5-6,9H,3-4,7H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyQEIZVJRAGOBRBD-UHFFFAOYSA-N
MW492.00 g/mol
LogP2.45
Rot. Bonds6

About methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate

methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 44918780) has the molecular formula C17H18ClN3O6S3 and a molecular weight of 492.00 g/mol. Its IUPAC name is methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID44918780
Molecular FormulaC17H18ClN3O6S3
Molecular Weight492.00 g/mol
Exact Mass491.00
IUPAC Namemethyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(C(N)=O)c1C
InChIInChI=1S/C17H18ClN3O6S3/c1-8-12(14(19)22)16(29-13(8)17(24)27-2)20-15(23)9-4-3-7-21(9)30(25,26)11-6-5-10(18)28-11/h5-6,9H,3-4,7H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyQEIZVJRAGOBRBD-UHFFFAOYSA-N
XLogP2.45
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

(2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 41398081
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide
CID 41398145
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 51648877
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25496985
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 31700861
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614869
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614870
1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16830926
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
methyl 2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 41100151
1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 24663293

Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate (CID 44918780) is methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(C(N)=O)c1C.
What is the InChIKey of methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is QEIZVJRAGOBRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O6S3/c1-8-12(14(19)22)16(29-13(8)17(24)27-2)20-15(23)9-4-3-7-21(9)30(25,26)11-6-5-10(18)28-11/h5-6,9H,3-4,7H2,1-2H3,(H2,19,22)(H,20,23).
What are the key properties of methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate?
methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 492.00 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 44918780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).