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

C19H18N2O2S — CID 5183901

IUPACmethyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2
InChIInChI=1S/C19H18N2O2S/c1-23-17(22)12-24-19-16(11-20)14-9-5-6-10-15(14)18(21-19)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-10,12H2,1H3
InChIKeyOJFZTSVDROEMNL-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.76
Rot. Bonds4

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

methyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate (PubChem CID 5183901) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
PubChem CID5183901
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Namemethyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2
InChIInChI=1S/C19H18N2O2S/c1-23-17(22)12-24-19-16(11-20)14-9-5-6-10-15(14)18(21-19)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-10,12H2,1H3
InChIKeyOJFZTSVDROEMNL-UHFFFAOYSA-N
XLogP3.76
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4-Cyano-1-ethyl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetic acid
CID 3145114
2-(Benzylsulfonyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 697579
Methyl 2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetate
CID 855796
isopropyl 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetate
CID 1951125
2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
CID 4237829
2-(4-Cyano-1-p-tolyl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetamide
CID 929998
propan-2-yl {[3-cyano-4-(cyclohex-3-en-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl}acetate
CID 5182007
2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
CID 946998
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
2-[(3-Cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid
CID 3120415
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate (CID 5183901) is methyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate is COC(=O)CSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2.
What is the InChIKey of methyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate?
The InChIKey is OJFZTSVDROEMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-23-17(22)12-24-19-16(11-20)14-9-5-6-10-15(14)18(21-19)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-10,12H2,1H3.
What are the key properties of methyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate?
methyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate has a molecular weight of 338.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 5183901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).