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

C30H32N4O3S — CID 11960169

IUPACN-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)C(NC2CCCCC2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)cc1
InChIInChI=1S/C30H32N4O3S/c1-37-23-15-13-22(14-16-23)33-30(36)28(32-21-7-3-2-4-8-21)20-12-11-19-17-27(38-26(19)18-20)29(35)34-25-10-6-5-9-24(25)31/h5-6,9-18,21,28,32H,2-4,7-8,31H2,1H3,(H,33,36)(H,34,35)
InChIKeyAAUVEKTZXPAQPR-UHFFFAOYSA-N
MW528.68 g/mol
LogP6.35
Rot. Bonds8

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

N-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960169) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID11960169
Molecular FormulaC30H32N4O3S
Molecular Weight528.68 g/mol
Exact Mass528.22
IUPAC NameN-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)C(NC2CCCCC2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)cc1
InChIInChI=1S/C30H32N4O3S/c1-37-23-15-13-22(14-16-23)33-30(36)28(32-21-7-3-2-4-8-21)20-12-11-19-17-27(38-26(19)18-20)29(35)34-25-10-6-5-9-24(25)31/h5-6,9-18,21,28,32H,2-4,7-8,31H2,1H3,(H,33,36)(H,34,35)
InChIKeyAAUVEKTZXPAQPR-UHFFFAOYSA-N
XLogP6.35
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 11960169) is N-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)C(NC2CCCCC2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)cc1.
What is the InChIKey of N-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is AAUVEKTZXPAQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3S/c1-37-23-15-13-22(14-16-23)33-30(36)28(32-21-7-3-2-4-8-21)20-12-11-19-17-27(38-26(19)18-20)29(35)34-25-10-6-5-9-24(25)31/h5-6,9-18,21,28,32H,2-4,7-8,31H2,1H3,(H,33,36)(H,34,35).
What are the key properties of N-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 6.35, 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-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).