N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide

C16H18ClN3O2S — CID 67564633

IUPACN-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide
SMILESNc1ccc(N2CC(CNC(=O)C3CC=C(Cl)S3)CC2=O)cc1
InChIInChI=1S/C16H18ClN3O2S/c17-14-6-5-13(23-14)16(22)19-8-10-7-15(21)20(9-10)12-3-1-11(18)2-4-12/h1-4,6,10,13H,5,7-9,18H2,(H,19,22)
InChIKeyOQYJUIGHNSJOPM-UHFFFAOYSA-N
MW351.86 g/mol
LogP2.32
Rot. Bonds4

About N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide

N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide (PubChem CID 67564633) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide
PubChem CID67564633
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC NameN-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide
SMILESNc1ccc(N2CC(CNC(=O)C3CC=C(Cl)S3)CC2=O)cc1
InChIInChI=1S/C16H18ClN3O2S/c17-14-6-5-13(23-14)16(22)19-8-10-7-15(21)20(9-10)12-3-1-11(18)2-4-12/h1-4,6,10,13H,5,7-9,18H2,(H,19,22)
InChIKeyOQYJUIGHNSJOPM-UHFFFAOYSA-N
XLogP2.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40805238
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 40805232
ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896854
3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea
CID 16920179
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 16918650
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-ethylbutanamide
CID 16918798
4-chloro-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918995
methyl N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 16919084
N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-2,2-diphenylacetamide
CID 16918291
5-chloro-N-[[(3S)-5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 70307360
N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 16918345
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 40896342

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide (CID 67564633) is N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide is Nc1ccc(N2CC(CNC(=O)C3CC=C(Cl)S3)CC2=O)cc1.
What is the InChIKey of N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is OQYJUIGHNSJOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c17-14-6-5-13(23-14)16(22)19-8-10-7-15(21)20(9-10)12-3-1-11(18)2-4-12/h1-4,6,10,13H,5,7-9,18H2,(H,19,22).
What are the key properties of N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide?
N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 351.86 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 67564633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).