2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid

C16H19N3O3S — CID 3744304

IUPAC2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
SMILESN#Cc1c(SCC(=O)O)nc(N2CCOCC2)c2c1CCCC2
InChIInChI=1S/C16H19N3O3S/c17-9-13-11-3-1-2-4-12(11)15(19-5-7-22-8-6-19)18-16(13)23-10-14(20)21/h1-8,10H2,(H,20,21)
InChIKeyICSUJZFLTMWNQZ-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.85
Rot. Bonds4

About 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid

2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid (PubChem CID 3744304) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
PubChem CID3744304
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
SMILESN#Cc1c(SCC(=O)O)nc(N2CCOCC2)c2c1CCCC2
InChIInChI=1S/C16H19N3O3S/c17-9-13-11-3-1-2-4-12(11)15(19-5-7-22-8-6-19)18-16(13)23-10-14(20)21/h1-8,10H2,(H,20,21)
InChIKeyICSUJZFLTMWNQZ-UHFFFAOYSA-N
XLogP1.85
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic 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-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid (CID 3744304) is 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid is N#Cc1c(SCC(=O)O)nc(N2CCOCC2)c2c1CCCC2.
What is the InChIKey of 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The InChIKey is ICSUJZFLTMWNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c17-9-13-11-3-1-2-4-12(11)15(19-5-7-22-8-6-19)18-16(13)23-10-14(20)21/h1-8,10H2,(H,20,21).
What are the key properties of 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid has a molecular weight of 333.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 3744304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).