N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide

C19H14N4O3S — CID 135391701

IUPACN-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCc1cccc(NC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])s4)[nH]c3c2)c1
InChIInChI=1S/C19H14N4O3S/c1-11-3-2-4-13(9-11)20-19(24)12-5-6-14-15(10-12)22-18(21-14)16-7-8-17(27-16)23(25)26/h2-10H,1H3,(H,20,24)(H,21,22)
InChIKeyKOUSKIIOZZVBQX-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.76
Rot. Bonds4

About N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide

N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 135391701) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide
PubChem CID135391701
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC NameN-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCc1cccc(NC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])s4)[nH]c3c2)c1
InChIInChI=1S/C19H14N4O3S/c1-11-3-2-4-13(9-11)20-19(24)12-5-6-14-15(10-12)22-18(21-14)16-7-8-17(27-16)23(25)26/h2-10H,1H3,(H,20,24)(H,21,22)
InChIKeyKOUSKIIOZZVBQX-UHFFFAOYSA-N
XLogP4.76
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.76
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

N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide
CID 135391803
N'-(3-hydroxynaphthalene-2-carbonyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carbohydrazide
CID 52938853
ethane;3-methyl-N-[4-[6-[(3-methylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 142812938
N-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]-3-methylbenzamide
CID 58191602
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-3-methylbenzamide
CID 54857921
N-(3,5-dimethylphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578861
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929
N-(3,4-dimethylphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578851
2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 976614
2-(4-acetamido-2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965611
N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5127235

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide (CID 135391701) is N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide is Cc1cccc(NC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])s4)[nH]c3c2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is KOUSKIIOZZVBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-11-3-2-4-13(9-11)20-19(24)12-5-6-14-15(10-12)22-18(21-14)16-7-8-17(27-16)23(25)26/h2-10H,1H3,(H,20,24)(H,21,22).
What are the key properties of N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide?
N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 135391701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).