(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid

C18H17Cl2N3O6S2 — CID 67155325

IUPAC(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1cccc(N2CCCC2=O)c1Cl)C(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C18H17Cl2N3O6S2/c19-14-7-6-12(30-14)17(25)21-9-10(18(26)27)22-31(28,29)13-4-1-3-11(16(13)20)23-8-2-5-15(23)24/h1,3-4,6-7,10,22H,2,5,8-9H2,(H,21,25)(H,26,27)/t10-/m0/s1
InChIKeyQBTBFCYUTPOYGZ-JTQLQIEISA-N
MW506.39 g/mol
LogP2.34
Rot. Bonds8

About (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid

(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid (PubChem CID 67155325) has the molecular formula C18H17Cl2N3O6S2 and a molecular weight of 506.39 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid
PubChem CID67155325
Molecular FormulaC18H17Cl2N3O6S2
Molecular Weight506.39 g/mol
Exact Mass504.99
IUPAC Name(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1cccc(N2CCCC2=O)c1Cl)C(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C18H17Cl2N3O6S2/c19-14-7-6-12(30-14)17(25)21-9-10(18(26)27)22-31(28,29)13-4-1-3-11(16(13)20)23-8-2-5-15(23)24/h1,3-4,6-7,10,22H,2,5,8-9H2,(H,21,25)(H,26,27)/t10-/m0/s1
InChIKeyQBTBFCYUTPOYGZ-JTQLQIEISA-N
XLogP2.34
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid
CID 70662301
5-chloro-N-[2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide;hydrochloride
CID 77233478
ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate
CID 70662486
methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate
CID 67155528
N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 68629670
(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 68628580
ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate
CID 70662478
ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate
CID 70662312
5-chloro-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10202260
tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate
CID 77233525
[(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide
CID 154132347
3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]propanoic acid
CID 10003667

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid (CID 67155325) is (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1cccc(N2CCCC2=O)c1Cl)C(=O)O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is QBTBFCYUTPOYGZ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17Cl2N3O6S2/c19-14-7-6-12(30-14)17(25)21-9-10(18(26)27)22-31(28,29)13-4-1-3-11(16(13)20)23-8-2-5-15(23)24/h1,3-4,6-7,10,22H,2,5,8-9H2,(H,21,25)(H,26,27)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid?
(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 506.39 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67155325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).