(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide

C23H20ClN5O3S — CID 87677680

IUPAC(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide
SMILESN#CCN1CC(NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1
InChIInChI=1S/C23H20ClN5O3S/c24-20-9-8-19(33-20)23(32)27-16-13-18(28(14-16)12-10-25)22(31)26-15-4-6-17(7-5-15)29-11-2-1-3-21(29)30/h1-9,11,16,18H,12-14H2,(H,26,31)(H,27,32)/t16?,18-/m0/s1
InChIKeyWFWPCZUKMAVJBO-DAFXYXGESA-N
MW481.97 g/mol
LogP2.89
Rot. Bonds6

About (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide

(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 87677680) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID87677680
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC Name(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide
SMILESN#CCN1CC(NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1
InChIInChI=1S/C23H20ClN5O3S/c24-20-9-8-19(33-20)23(32)27-16-13-18(28(14-16)12-10-25)22(31)26-15-4-6-17(7-5-15)29-11-2-1-3-21(29)30/h1-9,11,16,18H,12-14H2,(H,26,31)(H,27,32)/t16?,18-/m0/s1
InChIKeyWFWPCZUKMAVJBO-DAFXYXGESA-N
XLogP2.89
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-3-carboxamide
CID 18453015
4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide
CID 158644839
4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide
CID 73306063
5-chloro-N-[(2R)-3-methyl-1-oxo-1-[4-(2-oxo-1-pyridinyl)anilino]butan-2-yl]thiophene-2-carboxamide
CID 10002757
5-chloro-N-[[2-oxo-3-[4-(2-oxo-1-pyridinyl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58618158
N-[(3R)-1-acetyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide
CID 58845319
5-chloro-N-[(1R,2S,4S)-4-(methoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
CID 69441318
5-chloro-N-[1-(cyclopropanecarbonyl)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]thiophene-2-carboxamide
CID 67308477
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 58748157
(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
CID 69123854
5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 42643176
5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide
CID 58826438

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide (CID 87677680) is (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide is N#CCN1CC(NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1.
What is the InChIKey of (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is WFWPCZUKMAVJBO-DAFXYXGESA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c24-20-9-8-19(33-20)23(32)27-16-13-18(28(14-16)12-10-25)22(31)26-15-4-6-17(7-5-15)29-11-2-1-3-21(29)30/h1-9,11,16,18H,12-14H2,(H,26,31)(H,27,32)/t16?,18-/m0/s1.
What are the key properties of (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide?
(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 481.97 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87677680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).