2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H18N2O3S — CID 119196044

IUPAC2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN#Cc1ccc(CSCC(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C20H18N2O3S/c21-10-14-5-7-15(8-6-14)12-26-13-19(23)22-11-17-4-2-1-3-16(17)9-18(22)20(24)25/h1-8,18H,9,11-13H2,(H,24,25)
InChIKeyIWNLNFVPZXIVDA-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.83
Rot. Bonds5

About 2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119196044) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119196044
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN#Cc1ccc(CSCC(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C20H18N2O3S/c21-10-14-5-7-15(8-6-14)12-26-13-19(23)22-11-17-4-2-1-3-16(17)9-18(22)20(24)25/h1-8,18H,9,11-13H2,(H,24,25)
InChIKeyIWNLNFVPZXIVDA-UHFFFAOYSA-N
XLogP2.83
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 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-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119196044) is 2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is N#Cc1ccc(CSCC(=O)N2Cc3ccccc3CC2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IWNLNFVPZXIVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c21-10-14-5-7-15(8-6-14)12-26-13-19(23)22-11-17-4-2-1-3-16(17)9-18(22)20(24)25/h1-8,18H,9,11-13H2,(H,24,25).
What are the key properties of 2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119196044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).