N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

C31H26N4O4S — CID 11960262

IUPACN-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)C(NC(=O)c2ccccc2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)cc1
InChIInChI=1S/C31H26N4O4S/c1-39-23-15-13-22(14-16-23)33-31(38)28(35-29(36)19-7-3-2-4-8-19)21-12-11-20-17-27(40-26(20)18-21)30(37)34-25-10-6-5-9-24(25)32/h2-18,28H,32H2,1H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyNAGQPZPJMSEOQT-UHFFFAOYSA-N
MW550.64 g/mol
LogP5.85
Rot. Bonds8

About N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960262) has the molecular formula C31H26N4O4S and a molecular weight of 550.64 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID11960262
Molecular FormulaC31H26N4O4S
Molecular Weight550.64 g/mol
Exact Mass550.17
IUPAC NameN-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)C(NC(=O)c2ccccc2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)cc1
InChIInChI=1S/C31H26N4O4S/c1-39-23-15-13-22(14-16-23)33-31(38)28(35-29(36)19-7-3-2-4-8-19)21-12-11-20-17-27(40-26(20)18-21)30(37)34-25-10-6-5-9-24(25)32/h2-18,28H,32H2,1H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyNAGQPZPJMSEOQT-UHFFFAOYSA-N
XLogP5.85
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-6-[1-[(4-chlorobenzoyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 68698793
N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide
CID 68697079
2-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-5-yl]oxy]acetic acid
CID 10427468
N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 11961249
N-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]benzamide
CID 15658553
N-[2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]phenyl]benzamide
CID 33145427
N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27844583
(2R)-2-[2-(4-methoxybenzoyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 2437719
N-(2-aminophenyl)-4-[(2-methoxy-2-thiophen-3-ylacetyl)amino]benzamide
CID 67401207
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270
N-[(1S)-2-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 102217695
methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate
CID 39835345

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 11960262) is N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)C(NC(=O)c2ccccc2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)cc1.
What is the InChIKey of N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NAGQPZPJMSEOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S/c1-39-23-15-13-22(14-16-23)33-31(38)28(35-29(36)19-7-3-2-4-8-19)21-12-11-20-17-27(40-26(20)18-21)30(37)34-25-10-6-5-9-24(25)32/h2-18,28H,32H2,1H3,(H,33,38)(H,34,37)(H,35,36).
What are the key properties of N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 5.85, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).