2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H23N3O2S — CID 17426244

IUPAC2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1CC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C24H23N3O2S/c25-24(29)21-14-17-8-4-5-9-18(17)15-27(21)16-23(28)26-20-12-6-7-13-22(20)30-19-10-2-1-3-11-19/h1-13,21H,14-16H2,(H2,25,29)(H,26,28)
InChIKeyDJMAMMHOJBLLDV-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.69
Rot. Bonds6

About 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 17426244) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID17426244
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1CC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C24H23N3O2S/c25-24(29)21-14-17-8-4-5-9-18(17)15-27(21)16-23(28)26-20-12-6-7-13-22(20)30-19-10-2-1-3-11-19/h1-13,21H,14-16H2,(H2,25,29)(H,26,28)
InChIKeyDJMAMMHOJBLLDV-UHFFFAOYSA-N
XLogP3.69
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 17426244) is 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)C1Cc2ccccc2CN1CC(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DJMAMMHOJBLLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c25-24(29)21-14-17-8-4-5-9-18(17)15-27(21)16-23(28)26-20-12-6-7-13-22(20)30-19-10-2-1-3-11-19/h1-13,21H,14-16H2,(H2,25,29)(H,26,28).
What are the key properties of 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 17426244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).