N-benzhydryl-5-nitrothiophene-2-carboxamide

C18H14N2O3S — CID 2713445

IUPACN-benzhydryl-5-nitrothiophene-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C18H14N2O3S/c21-18(15-11-12-16(24-15)20(22)23)19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17H,(H,19,21)
InChIKeyALPAOAQBCADYMF-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.18
Rot. Bonds5

About N-benzhydryl-5-nitrothiophene-2-carboxamide

N-benzhydryl-5-nitrothiophene-2-carboxamide (PubChem CID 2713445) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-benzhydryl-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-5-nitrothiophene-2-carboxamide
PubChem CID2713445
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC NameN-benzhydryl-5-nitrothiophene-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C18H14N2O3S/c21-18(15-11-12-16(24-15)20(22)23)19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17H,(H,19,21)
InChIKeyALPAOAQBCADYMF-UHFFFAOYSA-N
XLogP4.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide
CID 63182470
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 9364362
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
CID 43238542
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 79253129
N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 43390314
5-nitro-N-phenacylthiophene-2-carboxamide
CID 106737184
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 81077361
N-benzhydryl-4-nitrobenzamide
CID 676068
N-(2-anilinophenyl)-5-nitrothiophene-2-carboxamide
CID 112770102

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-benzhydryl-5-nitrothiophene-2-carboxamide (CID 2713445) is N-benzhydryl-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-benzhydryl-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-benzhydryl-5-nitrothiophene-2-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-benzhydryl-5-nitrothiophene-2-carboxamide?
The InChIKey is ALPAOAQBCADYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-18(15-11-12-16(24-15)20(22)23)19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17H,(H,19,21).
What are the key properties of N-benzhydryl-5-nitrothiophene-2-carboxamide?
N-benzhydryl-5-nitrothiophene-2-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 2713445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).