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

C20H20ClN3OS — CID 3969145

IUPACN-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(Cl)cc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C20H20ClN3OS/c1-2-18-16-6-4-3-5-15(16)17(11-22)20(24-18)26-12-19(25)23-14-9-7-13(21)8-10-14/h7-10H,2-6,12H2,1H3,(H,23,25)
InChIKeyTUOYYQBHPYZNRN-UHFFFAOYSA-N
MW385.92 g/mol
LogP4.78
Rot. Bonds5

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

N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide (PubChem CID 3969145) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
PubChem CID3969145
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC NameN-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(Cl)cc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C20H20ClN3OS/c1-2-18-16-6-4-3-5-15(16)17(11-22)20(24-18)26-12-19(25)23-14-9-7-13(21)8-10-14/h7-10H,2-6,12H2,1H3,(H,23,25)
InChIKeyTUOYYQBHPYZNRN-UHFFFAOYSA-N
XLogP4.78
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 689229
2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 689230
2-[[5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 10983220
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 33227575
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
N-(4-acetylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 609573
N-(4-chlorophenyl)-2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 3864121
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 38467006
2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 10693458
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 5302651

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide (CID 3969145) is N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide is CCc1nc(SCC(=O)Nc2ccc(Cl)cc2)c(C#N)c2c1CCCC2.
What is the InChIKey of N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
The InChIKey is TUOYYQBHPYZNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-2-18-16-6-4-3-5-15(16)17(11-22)20(24-18)26-12-19(25)23-14-9-7-13(21)8-10-14/h7-10H,2-6,12H2,1H3,(H,23,25).
What are the key properties of N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide has a molecular weight of 385.92 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3969145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).