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

C18H17N3OS — CID 659532

IUPAC2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
SMILESN#Cc1c(SCC(N)=O)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C18H17N3OS/c19-10-15-13-8-4-5-9-14(13)17(12-6-2-1-3-7-12)21-18(15)23-11-16(20)22/h1-3,6-7H,4-5,8-9,11H2,(H2,20,22)
InChIKeyLGVQWXYAWULHME-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.08
Rot. Bonds4

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

2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide (PubChem CID 659532) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
PubChem CID659532
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
SMILESN#Cc1c(SCC(N)=O)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C18H17N3OS/c19-10-15-13-8-4-5-9-14(13)17(12-6-2-1-3-7-12)21-18(15)23-11-16(20)22/h1-3,6-7H,4-5,8-9,11H2,(H2,20,22)
InChIKeyLGVQWXYAWULHME-UHFFFAOYSA-N
XLogP3.08
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-((3-Cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-phenylacetamide
CID 3288231
2-(Benzylsulfonyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 697579
2-(4-Cyano-1-p-tolyl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetamide
CID 929998
4,6-Diphenyl-2-prop-2-ynylsulfanylpyridine-3-carbonitrile
CID 1725159
N-benzyl-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-ethylacetamide
CID 5223232
2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
CID 946998
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
2-((3-Cyano-4,6-diphenylpyridin-2-yl)thio)acetic acid
CID 753550
2-{[3-Cyano-4-(pyridin-4-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetamide
CID 767653
3-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-propionic acid
CID 1132561
2-((3-Cyano-6-(4-F-PH)-4-(trifluoromethyl)-2-pyridinyl)thio)-N-phenylacetamide
CID 3854561
2-[(Cyanomethyl)sulfanyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 646581

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide (CID 659532) is 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide is N#Cc1c(SCC(N)=O)nc(-c2ccccc2)c2c1CCCC2.
What is the InChIKey of 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
The InChIKey is LGVQWXYAWULHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c19-10-15-13-8-4-5-9-14(13)17(12-6-2-1-3-7-12)21-18(15)23-11-16(20)22/h1-3,6-7H,4-5,8-9,11H2,(H2,20,22).
What are the key properties of 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide has a molecular weight of 323.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 659532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).