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

C31H29N5O2S — CID 11960487

IUPACN-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccccn3)C(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C31H29N5O2S/c32-25-11-4-5-12-26(25)36-30(37)28-18-22-13-14-23(19-27(22)39-28)29(34-17-15-24-10-6-7-16-33-24)31(38)35-20-21-8-2-1-3-9-21/h1-14,16,18-19,29,34H,15,17,20,32H2,(H,35,38)(H,36,37)
InChIKeyZSHGBUGJEFDKCS-UHFFFAOYSA-N
MW535.67 g/mol
LogP5.32
Rot. Bonds10

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

N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960487) has the molecular formula C31H29N5O2S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID11960487
Molecular FormulaC31H29N5O2S
Molecular Weight535.67 g/mol
Exact Mass535.20
IUPAC NameN-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccccn3)C(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C31H29N5O2S/c32-25-11-4-5-12-26(25)36-30(37)28-18-22-13-14-23(19-27(22)39-28)29(34-17-15-24-10-6-7-16-33-24)31(38)35-20-21-8-2-1-3-9-21/h1-14,16,18-19,29,34H,15,17,20,32H2,(H,35,38)(H,36,37)
InChIKeyZSHGBUGJEFDKCS-UHFFFAOYSA-N
XLogP5.32
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.32
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-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide (CID 11960487) is N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide is Nc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccccn3)C(=O)NCc3ccccc3)cc2s1.
What is the InChIKey of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZSHGBUGJEFDKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2S/c32-25-11-4-5-12-26(25)36-30(37)28-18-22-13-14-23(19-27(22)39-28)29(34-17-15-24-10-6-7-16-33-24)31(38)35-20-21-8-2-1-3-9-21/h1-14,16,18-19,29,34H,15,17,20,32H2,(H,35,38)(H,36,37).
What are the key properties of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 5.32, 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)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).