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

C20H21N3O2S — CID 1050215

IUPAC2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(C)c2c(c1C#N)CCCC2
InChIInChI=1S/C20H21N3O2S/c1-13-14-7-3-4-8-15(14)16(11-21)20(22-13)26-12-19(24)23-17-9-5-6-10-18(17)25-2/h5-6,9-10H,3-4,7-8,12H2,1-2H3,(H,23,24)
InChIKeyHLWCAIKBEONNBV-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.88
Rot. Bonds5

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

2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 1050215) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID1050215
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(C)c2c(c1C#N)CCCC2
InChIInChI=1S/C20H21N3O2S/c1-13-14-7-3-4-8-15(14)16(11-21)20(22-13)26-12-19(24)23-17-9-5-6-10-18(17)25-2/h5-6,9-10H,3-4,7-8,12H2,1-2H3,(H,23,24)
InChIKeyHLWCAIKBEONNBV-UHFFFAOYSA-N
XLogP3.88
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3116123
N-(2-methoxyphenyl)-4,6-dimethyl-2-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxamide
CID 16014836
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 1239697
2-{[3-Cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
CID 3330912
2-((3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-(3-methylphenyl)acetamide
CID 3725176
2-[(3-cyano-6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 644695
2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 645967
N-(4-methoxyphenyl)-3-(2-quinolinylthio)propanamide
CID 890011
2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1023309
2-{[3-Cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2-quinolinyl]sulfanyl}acetamide
CID 1049199
2-{[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 1051489
2-(3-Benzyl-quinolin-2-ylsulfanyl)-N-(2,5-dimethoxy-phenyl)-acetamide
CID 1440307

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 1050215) is 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc(C)c2c(c1C#N)CCCC2.
What is the InChIKey of 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is HLWCAIKBEONNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-14-7-3-4-8-15(14)16(11-21)20(22-13)26-12-19(24)23-17-9-5-6-10-18(17)25-2/h5-6,9-10H,3-4,7-8,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 367.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 1050215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).