N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide

C18H14N2O3S — CID 177335689

IUPACN-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H14N2O3S/c21-18(19-12-13-5-4-8-15(11-13)20(22)23)17-10-9-16(24-17)14-6-2-1-3-7-14/h1-11H,12H2,(H,19,21)
InChIKeyWQBNYYNDFRQYTC-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.25
Rot. Bonds5

About N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide

N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide (PubChem CID 177335689) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide
PubChem CID177335689
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC NameN-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H14N2O3S/c21-18(19-12-13-5-4-8-15(11-13)20(22)23)17-10-9-16(24-17)14-6-2-1-3-7-14/h1-11H,12H2,(H,19,21)
InChIKeyWQBNYYNDFRQYTC-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
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-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9074003
N-[3-[[2-[(dipropylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 151826414
5-nitro-N-propyl-1-benzothiophene-2-carboxamide
CID 2765915
(4-Nitrophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 787265
N-{1-[(3-nitrophenyl)methylene]-2-oxo-2-piperidylethyl}-2-thienylcarboxamide
CID 1115889
4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 844960
N,N-dimethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1489061
Piperidine, 1-[(5-nitrobenzo[b]thien-2-yl)carbonyl]-
CID 3529867
N,5-diphenylthiophene-2-carboxamide
CID 3746437
Benzamide, N-methyl-2-[(4-methyl-2-nitrophenyl)thio]-
CID 10946580
rac-3-(4-Nitrophenylamino)-3-(thiophen-3-yl)-1-p-tolylpropan-1-one
CID 46906482

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide?
The IUPAC name of N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide (CID 177335689) is N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide is O=C(NCc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)s1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide?
The InChIKey is WQBNYYNDFRQYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-18(19-12-13-5-4-8-15(11-13)20(22)23)17-10-9-16(24-17)14-6-2-1-3-7-14/h1-11H,12H2,(H,19,21).
What are the key properties of N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide?
N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 177335689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).