N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide

C32H30N4O2S — CID 11960265

IUPACN-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccccc3)C(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C32H30N4O2S/c33-26-13-7-8-14-27(26)36-31(37)29-19-24-15-16-25(20-28(24)39-29)30(34-18-17-22-9-3-1-4-10-22)32(38)35-21-23-11-5-2-6-12-23/h1-16,19-20,30,34H,17-18,21,33H2,(H,35,38)(H,36,37)
InChIKeyVCMASJJHEZFVSU-UHFFFAOYSA-N
MW534.69 g/mol
LogP5.93
Rot. Bonds10

About N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide

N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960265) has the molecular formula C32H30N4O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID11960265
Molecular FormulaC32H30N4O2S
Molecular Weight534.69 g/mol
Exact Mass534.21
IUPAC NameN-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccccc3)C(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C32H30N4O2S/c33-26-13-7-8-14-27(26)36-31(37)29-19-24-15-16-25(20-28(24)39-29)30(34-18-17-22-9-3-1-4-10-22)32(38)35-21-23-11-5-2-6-12-23/h1-16,19-20,30,34H,17-18,21,33H2,(H,35,38)(H,36,37)
InChIKeyVCMASJJHEZFVSU-UHFFFAOYSA-N
XLogP5.93
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[b]thiophene-2-carboxamide
CID 2799722
N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzo[b]thiophene-2-carboxamide
CID 25105692
N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 11671674
N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 11960264
N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960366
N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960367
N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960484
4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 24753670
N-[2-amino-5-(2-thienyl)phenyl]-4-(1,2-diamino-2-oxoethyl)benzamide
CID 24753671
4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 24753949
N-(2-amino-5-(thiophen-2-yl)phenyl)-4-(cyclohexanecarboxamidomethyl)benzamide
CID 25157370
N-hydroxy-6-((phenylamino)methyl)benzo[b]thiophene-2-carboxamide
CID 44440687

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide (CID 11960265) is N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide is Nc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccccc3)C(=O)NCc3ccccc3)cc2s1.
What is the InChIKey of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VCMASJJHEZFVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2S/c33-26-13-7-8-14-27(26)36-31(37)29-19-24-15-16-25(20-28(24)39-29)30(34-18-17-22-9-3-1-4-10-22)32(38)35-21-23-11-5-2-6-12-23/h1-16,19-20,30,34H,17-18,21,33H2,(H,35,38)(H,36,37).
What are the key properties of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 534.69 g/mol, XLogP of 5.93, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).