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

C24H23N3O5S — CID 1268019

IUPACN-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc3c2CCCC3)cc1
InChIInChI=1S/C24H23N3O5S/c1-2-32-18-13-9-16(10-14-18)25-23(29)21-19-5-3-4-6-20(19)33-24(21)26-22(28)15-7-11-17(12-8-15)27(30)31/h7-14H,2-6H2,1H3,(H,25,29)(H,26,28)
InChIKeyXLULAFHYDICAJV-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.44
Rot. Bonds7

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

N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1268019) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1268019
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC NameN-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc3c2CCCC3)cc1
InChIInChI=1S/C24H23N3O5S/c1-2-32-18-13-9-16(10-14-18)25-23(29)21-19-5-3-4-6-20(19)33-24(21)26-22(28)15-7-11-17(12-8-15)27(30)31/h7-14H,2-6H2,1H3,(H,25,29)(H,26,28)
InChIKeyXLULAFHYDICAJV-UHFFFAOYSA-N
XLogP5.44
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide
CID 2854375
ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521652
N-(4-ethoxyphenyl)-2-(2-methylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1106417
2-[(4-ethoxybenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475029
2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146655
N-ethyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120925
2-[(4-ethoxybenzoyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146653
2-[(4-nitrobenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2131842
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5152603
2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860334
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-nitrobenzamide
CID 3950835

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1268019) is N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(NC(=O)c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc3c2CCCC3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XLULAFHYDICAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-2-32-18-13-9-16(10-14-18)25-23(29)21-19-5-3-4-6-20(19)33-24(21)26-22(28)15-7-11-17(12-8-15)27(30)31/h7-14H,2-6H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1268019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).