N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide

C16H11N3O4S — CID 29374155

IUPACN-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C16H11N3O4S/c17-15(20)9-1-3-11(4-2-9)18-16(21)14-8-10-7-12(19(22)23)5-6-13(10)24-14/h1-8H,(H2,17,20)(H,18,21)
InChIKeyYZEBQVHSTMRPPA-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.16
Rot. Bonds4

About N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide

N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 29374155) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID29374155
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC NameN-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C16H11N3O4S/c17-15(20)9-1-3-11(4-2-9)18-16(21)14-8-10-7-12(19(22)23)5-6-13(10)24-14/h1-8H,(H2,17,20)(H,18,21)
InChIKeyYZEBQVHSTMRPPA-UHFFFAOYSA-N
XLogP3.16
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.16
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-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 2928882
5-nitro-N-propyl-1-benzothiophene-2-carboxamide
CID 2765915
N-(1-benzothiophen-5-yl)-2-methylsulfonylbenzamide
CID 7267028
Thiophene-2-carboxylic acid [2-(3-nitro-phenyl)-1-p-tolylcarbamoyl-vinyl]-amide
CID 5442636
N-phenyl-1-benzothiophene-2-carboxamide
CID 237071
N,N-dimethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1489061
Piperidine, 1-[(5-nitrobenzo[b]thien-2-yl)carbonyl]-
CID 3529867
N-hydroxy-5-(naphthalene-1-carbonylamino)-1-benzothiophene-2-carboxamide
CID 11233783
N-hydroxy-6-(2-phenylacetamido)benzo[b]thiophene-2-carboxamide
CID 11255848
N-hydroxy-5-(2-phenylacetamido)benzo[b]thiophene-2-carboxamide
CID 11267357
N-hydroxy-6-(3-phenylpropanamido)benzo[b]thiophene-2-carboxamide
CID 11359758
6-benzamido-N-hydroxybenzo[b]thiophene-2-carboxamide
CID 11449785

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide (CID 29374155) is N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide is NC(=O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is YZEBQVHSTMRPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c17-15(20)9-1-3-11(4-2-9)18-16(21)14-8-10-7-12(19(22)23)5-6-13(10)24-14/h1-8H,(H2,17,20)(H,18,21).
What are the key properties of N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide?
N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 341.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 29374155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).