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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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).