5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide

C20H16ClN3O4S — CID 55876008

IUPAC5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1sc(NC(=O)c2ccccc2Cl)cc1C
InChIInChI=1S/C20H16ClN3O4S/c1-11-7-8-13(24(27)28)10-16(11)22-20(26)18-12(2)9-17(29-18)23-19(25)14-5-3-4-6-15(14)21/h3-10H,1-2H3,(H,22,26)(H,23,25)
InChIKeyBAVKNHGECIVXRW-UHFFFAOYSA-N
MW429.89 g/mol
LogP5.43
Rot. Bonds5

About 5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide

5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide (PubChem CID 55876008) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide
PubChem CID55876008
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1sc(NC(=O)c2ccccc2Cl)cc1C
InChIInChI=1S/C20H16ClN3O4S/c1-11-7-8-13(24(27)28)10-16(11)22-20(26)18-12(2)9-17(29-18)23-19(25)14-5-3-4-6-15(14)21/h3-10H,1-2H3,(H,22,26)(H,23,25)
InChIKeyBAVKNHGECIVXRW-UHFFFAOYSA-N
XLogP5.43
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.89
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-N-(2-methyl-5-nitrophenyl)-2-nitrobenzamide
CID 22238135
2,6-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 4534169
2,3-dimethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 30951453
5-[(2-chlorobenzoyl)amino]-3-methyl-N-methylsulfonylthiophene-2-carboxamide
CID 167950679
2-chloro-N-[2-fluoro-4-[(2-methyl-5-nitrophenyl)sulfamoyl]phenyl]benzamide
CID 18893036
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide
CID 17098982
5-chloro-2-hydroxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 828117
3-chloro-N-(2-hydroxy-4-nitrophenyl)-2-methylbenzamide
CID 107745088
5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 55734581
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
5-[(2-chlorobenzoyl)amino]-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 55874460

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide (CID 55876008) is 5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1sc(NC(=O)c2ccccc2Cl)cc1C.
What is the InChIKey of 5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide?
The InChIKey is BAVKNHGECIVXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-11-7-8-13(24(27)28)10-16(11)22-20(26)18-12(2)9-17(29-18)23-19(25)14-5-3-4-6-15(14)21/h3-10H,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide?
5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide has a molecular weight of 429.89 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 55876008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).