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

C32H30N4O4S — CID 11960167

IUPACN-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CNC(C(=O)Nc2ccc(OC)cc2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)cc1
InChIInChI=1S/C32H30N4O4S/c1-39-24-13-7-20(8-14-24)19-34-30(32(38)35-23-11-15-25(40-2)16-12-23)22-10-9-21-17-29(41-28(21)18-22)31(37)36-27-6-4-3-5-26(27)33/h3-18,30,34H,19,33H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyVXKLXNZZLNTCRG-UHFFFAOYSA-N
MW566.68 g/mol
LogP6.22
Rot. Bonds10

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

N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960167) has the molecular formula C32H30N4O4S and a molecular weight of 566.68 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID11960167
Molecular FormulaC32H30N4O4S
Molecular Weight566.68 g/mol
Exact Mass566.20
IUPAC NameN-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CNC(C(=O)Nc2ccc(OC)cc2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)cc1
InChIInChI=1S/C32H30N4O4S/c1-39-24-13-7-20(8-14-24)19-34-30(32(38)35-23-11-15-25(40-2)16-12-23)22-10-9-21-17-29(41-28(21)18-22)31(37)36-27-6-4-3-5-26(27)33/h3-18,30,34H,19,33H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyVXKLXNZZLNTCRG-UHFFFAOYSA-N
XLogP6.22
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 11960167) is N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is COc1ccc(CNC(C(=O)Nc2ccc(OC)cc2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)cc1.
What is the InChIKey of N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VXKLXNZZLNTCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4S/c1-39-24-13-7-20(8-14-24)19-34-30(32(38)35-23-11-15-25(40-2)16-12-23)22-10-9-21-17-29(41-28(21)18-22)31(37)36-27-6-4-3-5-26(27)33/h3-18,30,34H,19,33H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 6.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).