1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide

C34H34Cl2N4O5S2 — CID 158613571

IUPAC1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCc1cccs1)C1(O)CCN(c2cccc(Cl)c2)C1=O.O=C(NCCc1cccs1)C1CCN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C17H17ClN2O3S.C17H17ClN2O2S/c18-12-3-1-4-13(11-12)20-9-7-17(23,16(20)22)15(21)19-8-6-14-5-2-10-24-14;18-12-3-1-4-13(11-12)20-9-7-15(17(20)22)16(21)19-8-6-14-5-2-10-23-14/h1-5,10-11,23H,6-9H2,(H,19,21);1-5,10-11,15H,6-9H2,(H,19,21)
InChIKeyHXCZJSBDMOIWLA-UHFFFAOYSA-N
MW713.71 g/mol
LogP5.34
Rot. Bonds10

About 1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide

1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide (PubChem CID 158613571) has the molecular formula C34H34Cl2N4O5S2 and a molecular weight of 713.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
PubChem CID158613571
Molecular FormulaC34H34Cl2N4O5S2
Molecular Weight713.71 g/mol
Exact Mass712.13
IUPAC Name1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCc1cccs1)C1(O)CCN(c2cccc(Cl)c2)C1=O.O=C(NCCc1cccs1)C1CCN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C17H17ClN2O3S.C17H17ClN2O2S/c18-12-3-1-4-13(11-12)20-9-7-17(23,16(20)22)15(21)19-8-6-14-5-2-10-24-14;18-12-3-1-4-13(11-12)20-9-7-15(17(20)22)16(21)19-8-6-14-5-2-10-23-14/h1-5,10-11,23H,6-9H2,(H,19,21);1-5,10-11,15H,6-9H2,(H,19,21)
InChIKeyHXCZJSBDMOIWLA-UHFFFAOYSA-N
XLogP5.34
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.71
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-oxo-1-phenyl-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 92711359
N-(2-aminoethyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383815
3-[[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 125151475
N-(3-aminobutyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119497270
1-(3-chlorophenyl)-N-[(3-methylfuran-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 136545228
1-[(2,4-dichlorophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 60600278
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
1-(3-chlorophenyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxopyrrolidine-3-carboxamide
CID 120888745
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
N-(2-chlorophenyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 46062412
1-(3-chlorophenyl)-N-(4-hydroxycyclohexyl)-2-oxopyrrolidine-3-carboxamide
CID 111462855
1-(6-oxo-1H-pyridazin-4-yl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 53202042

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide (CID 158613571) is 1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide is O=C(NCCc1cccs1)C1(O)CCN(c2cccc(Cl)c2)C1=O.O=C(NCCc1cccs1)C1CCN(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide?
The InChIKey is HXCZJSBDMOIWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S.C17H17ClN2O2S/c18-12-3-1-4-13(11-12)20-9-7-17(23,16(20)22)15(21)19-8-6-14-5-2-10-24-14;18-12-3-1-4-13(11-12)20-9-7-15(17(20)22)16(21)19-8-6-14-5-2-10-23-14/h1-5,10-11,23H,6-9H2,(H,19,21);1-5,10-11,15H,6-9H2,(H,19,21).
What are the key properties of 1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide?
1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide has a molecular weight of 713.71 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-hydroxy-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide;1-(3-chlorophenyl)-2-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 158613571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).