1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid

C26H25ClN2O4S — CID 69122901

IUPAC1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCCc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)CN2C(C(=O)O)CCC2c2ccccc2)s1
InChIInChI=1S/C26H25ClN2O4S/c1-2-19-14-20(24(31)17-8-10-18(27)11-9-17)25(34-19)28-23(30)15-29-21(12-13-22(29)26(32)33)16-6-4-3-5-7-16/h3-11,14,21-22H,2,12-13,15H2,1H3,(H,28,30)(H,32,33)
InChIKeyDGFJZUHBKMVENN-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.42
Rot. Bonds8

About 1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid

1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 69122901) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is 1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID69122901
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC Name1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCCc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)CN2C(C(=O)O)CCC2c2ccccc2)s1
InChIInChI=1S/C26H25ClN2O4S/c1-2-19-14-20(24(31)17-8-10-18(27)11-9-17)25(34-19)28-23(30)15-29-21(12-13-22(29)26(32)33)16-6-4-3-5-7-16/h3-11,14,21-22H,2,12-13,15H2,1H3,(H,28,30)(H,32,33)
InChIKeyDGFJZUHBKMVENN-UHFFFAOYSA-N
XLogP5.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid
CID 143691567
5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane
CID 143691538
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-phenoxyacetamide
CID 2814367
(2-amino-5-ethylthiophen-3-yl)-(4-chlorophenyl)methanone
CID 18974891
2-[[2-(4-chlorophenoxy)acetyl]amino]-5-ethylthiophene-3-carboxylic acid
CID 28858939
methyl 5-ethyl-2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199970
5-ethyl-2-[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]thiophene-3-carboxamide
CID 35277399
2-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 59233518
2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 69193124
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-4-methoxybenzamide
CID 2814381
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17282588
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide
CID 7195031

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 69122901) is 1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid is CCc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)CN2C(C(=O)O)CCC2c2ccccc2)s1.
What is the InChIKey of 1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is DGFJZUHBKMVENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-2-19-14-20(24(31)17-8-10-18(27)11-9-17)25(34-19)28-23(30)15-29-21(12-13-22(29)26(32)33)16-6-4-3-5-7-16/h3-11,14,21-22H,2,12-13,15H2,1H3,(H,28,30)(H,32,33).
What are the key properties of 1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid?
1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 497.02 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69122901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).