2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H19N3O4S — CID 45484347

IUPAC2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C22H19N3O4S/c23-20(26)19-16-11-10-14(13-6-2-1-3-7-13)12-18(16)30-22(19)24-21(27)15-8-4-5-9-17(15)25(28)29/h1-9,14H,10-12H2,(H2,23,26)(H,24,27)
InChIKeyWEUREFIAMIPTHP-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.28
Rot. Bonds5

About 2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 45484347) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID45484347
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C22H19N3O4S/c23-20(26)19-16-11-10-14(13-6-2-1-3-7-13)12-18(16)30-22(19)24-21(27)15-8-4-5-9-17(15)25(28)29/h1-9,14H,10-12H2,(H2,23,26)(H,24,27)
InChIKeyWEUREFIAMIPTHP-UHFFFAOYSA-N
XLogP4.28
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.28
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'}

Analyze 2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-Benzamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 678544
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
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
2-benzamido-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1659787
2-(4-Methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 673603
2-Cinnamamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 723132

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 45484347) is 2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of 2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WEUREFIAMIPTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c23-20(26)19-16-11-10-14(13-6-2-1-3-7-13)12-18(16)30-22(19)24-21(27)15-8-4-5-9-17(15)25(28)29/h1-9,14H,10-12H2,(H2,23,26)(H,24,27).
What are the key properties of 2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 45484347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).