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

C27H28N4O3S — CID 11960366

IUPACN-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOCCNC(C(=O)NCc1ccccc1)c1ccc2cc(C(=O)Nc3ccccc3N)sc2c1
InChIInChI=1S/C27H28N4O3S/c1-34-14-13-29-25(27(33)30-17-18-7-3-2-4-8-18)20-12-11-19-15-24(35-23(19)16-20)26(32)31-22-10-6-5-9-21(22)28/h2-12,15-16,25,29H,13-14,17,28H2,1H3,(H,30,33)(H,31,32)
InChIKeyRMWIMEUWXWFWAN-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.33
Rot. Bonds10

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

N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960366) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID11960366
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC NameN-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOCCNC(C(=O)NCc1ccccc1)c1ccc2cc(C(=O)Nc3ccccc3N)sc2c1
InChIInChI=1S/C27H28N4O3S/c1-34-14-13-29-25(27(33)30-17-18-7-3-2-4-8-18)20-12-11-19-15-24(35-23(19)16-20)26(32)31-22-10-6-5-9-21(22)28/h2-12,15-16,25,29H,13-14,17,28H2,1H3,(H,30,33)(H,31,32)
InChIKeyRMWIMEUWXWFWAN-UHFFFAOYSA-N
XLogP4.33
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-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
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
4-[(1S)-1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 44454727
4-[(1R)-1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 44454752
5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24981578
N-(2-aminophenyl)-6-[2-(benzylamino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 44446004

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 11960366) is N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is COCCNC(C(=O)NCc1ccccc1)c1ccc2cc(C(=O)Nc3ccccc3N)sc2c1.
What is the InChIKey of N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RMWIMEUWXWFWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-34-14-13-29-25(27(33)30-17-18-7-3-2-4-8-18)20-12-11-19-15-24(35-23(19)16-20)26(32)31-22-10-6-5-9-21(22)28/h2-12,15-16,25,29H,13-14,17,28H2,1H3,(H,30,33)(H,31,32).
What are the key properties of N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 4.33, 10 rotatable bonds, 4 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-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).