4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide

C27H24N4O5S — CID 5059445

IUPAC4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3cccc([N+](=O)[O-])c3)c2N)cc1
InChIInChI=1S/C27H24N4O5S/c1-3-36-20-13-11-18(12-14-20)29-26(33)22-23(28)25(24(32)17-8-6-9-19(15-17)31(34)35)37-27(22)30-21-10-5-4-7-16(21)2/h4-15,30H,3,28H2,1-2H3,(H,29,33)
InChIKeySMAHMJFRVSGVIP-UHFFFAOYSA-N
MW516.58 g/mol
LogP6.17
Rot. Bonds9

About 4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide

4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide (PubChem CID 5059445) has the molecular formula C27H24N4O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is 4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide
PubChem CID5059445
Molecular FormulaC27H24N4O5S
Molecular Weight516.58 g/mol
Exact Mass516.15
IUPAC Name4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3cccc([N+](=O)[O-])c3)c2N)cc1
InChIInChI=1S/C27H24N4O5S/c1-3-36-20-13-11-18(12-14-20)29-26(33)22-23(28)25(24(32)17-8-6-9-19(15-17)31(34)35)37-27(22)30-21-10-5-4-7-16(21)2/h4-15,30H,3,28H2,1-2H3,(H,29,33)
InChIKeySMAHMJFRVSGVIP-UHFFFAOYSA-N
XLogP6.17
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide
CID 5059441
4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide
CID 5059448
N-[2-(4-ethoxyphenoxy)phenyl]-3-nitrobenzamide
CID 7925385
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 16814634
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090
N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557
3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide
CID 23769743
N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41348992
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599
N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
CID 889390
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide?
The IUPAC name of 4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide (CID 5059445) is 4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide?
The canonical SMILES for 4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide is CCOc1ccc(NC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3cccc([N+](=O)[O-])c3)c2N)cc1.
What is the InChIKey of 4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide?
The InChIKey is SMAHMJFRVSGVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S/c1-3-36-20-13-11-18(12-14-20)29-26(33)22-23(28)25(24(32)17-8-6-9-19(15-17)31(34)35)37-27(22)30-21-10-5-4-7-16(21)2/h4-15,30H,3,28H2,1-2H3,(H,29,33).
What are the key properties of 4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide?
4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide is sourced from PubChem (CID 5059445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).