N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

C26H26N4O3S — CID 11960367

IUPACN-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1cc2ccc(C(NCCO)C(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C26H26N4O3S/c27-20-8-4-5-9-21(20)30-25(32)23-14-18-10-11-19(15-22(18)34-23)24(28-12-13-31)26(33)29-16-17-6-2-1-3-7-17/h1-11,14-15,24,28,31H,12-13,16,27H2,(H,29,33)(H,30,32)
InChIKeyDMXRAAPBIZGHSD-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.68
Rot. Bonds9

About N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960367) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID11960367
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1cc2ccc(C(NCCO)C(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C26H26N4O3S/c27-20-8-4-5-9-21(20)30-25(32)23-14-18-10-11-19(15-22(18)34-23)24(28-12-13-31)26(33)29-16-17-6-2-1-3-7-17/h1-11,14-15,24,28,31H,12-13,16,27H2,(H,29,33)(H,30,32)
InChIKeyDMXRAAPBIZGHSD-UHFFFAOYSA-N
XLogP3.68
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 122196547
CID 122196547
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)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 11960265
N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960366
N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960484
4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 24753949
N-hydroxy-6-((phenylamino)methyl)benzo[b]thiophene-2-carboxamide
CID 44440687
N-(2-aminophenyl)-6-[2-(benzylamino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 44446004
N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 44446006
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide
CID 44446007
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(4-phenylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 44446008
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide
CID 44446009

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 11960367) is N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is Nc1ccccc1NC(=O)c1cc2ccc(C(NCCO)C(=O)NCc3ccccc3)cc2s1.
What is the InChIKey of N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DMXRAAPBIZGHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c27-20-8-4-5-9-21(20)30-25(32)23-14-18-10-11-19(15-22(18)34-23)24(28-12-13-31)26(33)29-16-17-6-2-1-3-7-17/h1-11,14-15,24,28,31H,12-13,16,27H2,(H,29,33)(H,30,32).
What are the key properties of N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 3.68, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).