N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide

C19H13ClN4O4S — CID 135391803

IUPACN-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])s4)[nH]c3c2)cc1Cl
InChIInChI=1S/C19H13ClN4O4S/c1-28-15-5-3-11(9-12(15)20)21-19(25)10-2-4-13-14(8-10)23-18(22-13)16-6-7-17(29-16)24(26)27/h2-9H,1H3,(H,21,25)(H,22,23)
InChIKeySVDZZPKUCFSHGC-UHFFFAOYSA-N
MW428.86 g/mol
LogP5.11
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide

N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 135391803) has the molecular formula C19H13ClN4O4S and a molecular weight of 428.86 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide
PubChem CID135391803
Molecular FormulaC19H13ClN4O4S
Molecular Weight428.86 g/mol
Exact Mass428.03
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])s4)[nH]c3c2)cc1Cl
InChIInChI=1S/C19H13ClN4O4S/c1-28-15-5-3-11(9-12(15)20)21-19(25)10-2-4-13-14(8-10)23-18(22-13)16-6-7-17(29-16)24(26)27/h2-9H,1H3,(H,21,25)(H,22,23)
InChIKeySVDZZPKUCFSHGC-UHFFFAOYSA-N
XLogP5.11
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.86
LogP ≤ 55.11
H-Bond Donors ≤ 52
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

N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide
CID 135391701
4-(1H-benzimidazol-2-yl)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 100578045
N'-(3-hydroxynaphthalene-2-carbonyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carbohydrazide
CID 52938853
2-(2,6-dichlorophenyl)-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 25066986
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole
CID 167958019
N-(3-chloro-4-methoxyphenyl)quinoxaline-6-carboxamide
CID 110690558
2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-methoxybenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-nitrobenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide
CID 161114635
6-amino-N-(3-chloro-4-methoxyphenyl)pyridine-3-carboxamide
CID 62060820
N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide
CID 70102218
methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 2590771
3-chloro-N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-4-methoxybenzamide
CID 155161295

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide (CID 135391803) is N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide is COc1ccc(NC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])s4)[nH]c3c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is SVDZZPKUCFSHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O4S/c1-28-15-5-3-11(9-12(15)20)21-19(25)10-2-4-13-14(8-10)23-18(22-13)16-6-7-17(29-16)24(26)27/h2-9H,1H3,(H,21,25)(H,22,23).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide?
N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 428.86 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 135391803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).