4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide

C26H22ClN3O5S — CID 23740266

IUPAC4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide
SMILESNC(=O)C1C(c2cccs2)C(C(=O)c2cccc(Cl)c2)C(c2cccc([N+](=O)[O-])c2)N1C(=O)C1CC1
InChIInChI=1S/C26H22ClN3O5S/c27-17-6-1-5-16(12-17)24(31)21-20(19-8-3-11-36-19)23(25(28)32)29(26(33)14-9-10-14)22(21)15-4-2-7-18(13-15)30(34)35/h1-8,11-14,20-23H,9-10H2,(H2,28,32)
InChIKeyQFBAAYWEGUCDIZ-UHFFFAOYSA-N
MW524.00 g/mol
LogP4.74
Rot. Bonds7

About 4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide

4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide (PubChem CID 23740266) has the molecular formula C26H22ClN3O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is 4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide
PubChem CID23740266
Molecular FormulaC26H22ClN3O5S
Molecular Weight524.00 g/mol
Exact Mass523.10
IUPAC Name4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide
SMILESNC(=O)C1C(c2cccs2)C(C(=O)c2cccc(Cl)c2)C(c2cccc([N+](=O)[O-])c2)N1C(=O)C1CC1
InChIInChI=1S/C26H22ClN3O5S/c27-17-6-1-5-16(12-17)24(31)21-20(19-8-3-11-36-19)23(25(28)32)29(26(33)14-9-10-14)22(21)15-4-2-7-18(13-15)30(34)35/h1-8,11-14,20-23H,9-10H2,(H2,28,32)
InChIKeyQFBAAYWEGUCDIZ-UHFFFAOYSA-N
XLogP4.74
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 23770101
4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide
CID 23885391
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide
CID 23966683
1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23993867
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-nitrophenyl)methanone
CID 121191408
5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23989660
3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23789726
N-(3-nitrophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 24626868
(2-amino-5-nitrophenyl)-(3-chlorophenyl)methanone
CID 5231026
3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23940233
1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone
CID 23793320

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of 4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide (CID 23740266) is 4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide is NC(=O)C1C(c2cccs2)C(C(=O)c2cccc(Cl)c2)C(c2cccc([N+](=O)[O-])c2)N1C(=O)C1CC1.
What is the InChIKey of 4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide?
The InChIKey is QFBAAYWEGUCDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5S/c27-17-6-1-5-16(12-17)24(31)21-20(19-8-3-11-36-19)23(25(28)32)29(26(33)14-9-10-14)22(21)15-4-2-7-18(13-15)30(34)35/h1-8,11-14,20-23H,9-10H2,(H2,28,32).
What are the key properties of 4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide?
4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide has a molecular weight of 524.00 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 23740266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).