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

C17H21N3O3S — CID 913088

IUPACmethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C17H21N3O3S/c1-22-15(21)11-24-17-14(10-18)12-4-2-3-5-13(12)16(19-17)20-6-8-23-9-7-20/h2-9,11H2,1H3
InChIKeyLLNUJWXOLPNQMK-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.93
Rot. Bonds4

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

methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate (PubChem CID 913088) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
PubChem CID913088
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C17H21N3O3S/c1-22-15(21)11-24-17-14(10-18)12-4-2-3-5-13(12)16(19-17)20-6-8-23-9-7-20/h2-9,11H2,1H3
InChIKeyLLNUJWXOLPNQMK-UHFFFAOYSA-N
XLogP1.93
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate (CID 913088) is methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate is COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2.
What is the InChIKey of methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate?
The InChIKey is LLNUJWXOLPNQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-22-15(21)11-24-17-14(10-18)12-4-2-3-5-13(12)16(19-17)20-6-8-23-9-7-20/h2-9,11H2,1H3.
What are the key properties of methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate?
methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate has a molecular weight of 347.44 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 913088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).