2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol

C24H24N2O3S2 — CID 16682212

IUPAC2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol
SMILESCCO.N#Cc1c(SC(C(=O)O)c2ccccc2)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C22H18N2O2S2.C2H6O/c23-13-16-19(18-11-6-12-27-18)15-9-4-5-10-17(15)24-21(16)28-20(22(25)26)14-7-2-1-3-8-14;1-2-3/h1-3,6-8,11-12,20H,4-5,9-10H2,(H,25,26);3H,2H2,1H3
InChIKeyBIUSYXHBTDZTHR-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.48
Rot. Bonds5

About 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol

2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol (PubChem CID 16682212) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol.

Molecular Properties

Compound Name2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol
PubChem CID16682212
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC Name2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol
SMILESCCO.N#Cc1c(SC(C(=O)O)c2ccccc2)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C22H18N2O2S2.C2H6O/c23-13-16-19(18-11-6-12-27-18)15-9-4-5-10-17(15)24-21(16)28-20(22(25)26)14-7-2-1-3-8-14;1-2-3/h1-3,6-8,11-12,20H,4-5,9-10H2,(H,25,26);3H,2H2,1H3
InChIKeyBIUSYXHBTDZTHR-UHFFFAOYSA-N
XLogP5.48
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol 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-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol?
The IUPAC name of 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol (CID 16682212) is 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol.
What is the SMILES notation for 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol?
The canonical SMILES for 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol is CCO.N#Cc1c(SC(C(=O)O)c2ccccc2)nc2c(c1-c1cccs1)CCCC2.
What is the InChIKey of 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol?
The InChIKey is BIUSYXHBTDZTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S2.C2H6O/c23-13-16-19(18-11-6-12-27-18)15-9-4-5-10-17(15)24-21(16)28-20(22(25)26)14-7-2-1-3-8-14;1-2-3/h1-3,6-8,11-12,20H,4-5,9-10H2,(H,25,26);3H,2H2,1H3.
What are the key properties of 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol?
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol has a molecular weight of 452.60 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2-phenylacetic acid;ethanol is sourced from PubChem (CID 16682212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).