2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide

C18H13N3O4S — CID 16857805

IUPAC2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O4S/c19-16(22)14-10-15(11-4-2-1-3-5-11)26-18(14)20-17(23)12-6-8-13(9-7-12)21(24)25/h1-10H,(H2,19,22)(H,20,23)
InChIKeyRZRBIQOGXAIONC-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.67
Rot. Bonds5

About 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide

2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide (PubChem CID 16857805) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide
PubChem CID16857805
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC Name2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O4S/c19-16(22)14-10-15(11-4-2-1-3-5-11)26-18(14)20-17(23)12-6-8-13(9-7-12)21(24)25/h1-10H,(H2,19,22)(H,20,23)
InChIKeyRZRBIQOGXAIONC-UHFFFAOYSA-N
XLogP3.67
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.67
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

6-Methyl-2-(3-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2853935
N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 2928882
6-Methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2852188
tetrahydrobenzothiophene (THBT), 21
CID 4398380
tetrahydrobenzothiophene (THBT), 22
CID 5214710
tetrahydrobenzothiophene (THBT), 23
CID 45484341
tetrahydrobenzothiophene (THBT), 25
CID 45484347
2-({3-Nitro-4-methylbenzoyl}amino)-5-methyl-4-phenylthiophene-3-carboxamide
CID 1014820
4-(4-Tert-butylphenyl)-2-({3-nitrobenzoyl}amino)-5-methylthiophene-3-carboxamide
CID 1225264
N-phenyl-2-[(phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3119669
1-(5-Phenyl-3-(phenylcarbamoyl)thiophen-2-yl)urea
CID 9923895
N-(3,5-dinitrothiophen-2-yl)benzamide
CID 46891396

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide (CID 16857805) is 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide is NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide?
The InChIKey is RZRBIQOGXAIONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S/c19-16(22)14-10-15(11-4-2-1-3-5-11)26-18(14)20-17(23)12-6-8-13(9-7-12)21(24)25/h1-10H,(H2,19,22)(H,20,23).
What are the key properties of 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide?
2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide has a molecular weight of 367.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 16857805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).