(6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C23H24N2OS — CID 97183661

IUPAC(6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESC[C@H]1CCc2c(-c3ccccc3)nc(S[C@H]3CCCCC3=O)c(C#N)c2C1
InChIInChI=1S/C23H24N2OS/c1-15-11-12-17-18(13-15)19(14-24)23(27-21-10-6-5-9-20(21)26)25-22(17)16-7-3-2-4-8-16/h2-4,7-8,15,21H,5-6,9-13H2,1H3/t15-,21-/m0/s1
InChIKeyWQKZEWZCQGTVCD-BTYIYWSLSA-N
MW376.53 g/mol
LogP5.35
Rot. Bonds3

About (6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

(6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 97183661) has the molecular formula C23H24N2OS and a molecular weight of 376.53 g/mol. Its IUPAC name is (6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name(6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID97183661
Molecular FormulaC23H24N2OS
Molecular Weight376.53 g/mol
Exact Mass376.16
IUPAC Name(6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESC[C@H]1CCc2c(-c3ccccc3)nc(S[C@H]3CCCCC3=O)c(C#N)c2C1
InChIInChI=1S/C23H24N2OS/c1-15-11-12-17-18(13-15)19(14-24)23(27-21-10-6-5-9-20(21)26)25-22(17)16-7-3-2-4-8-16/h2-4,7-8,15,21H,5-6,9-13H2,1H3/t15-,21-/m0/s1
InChIKeyWQKZEWZCQGTVCD-BTYIYWSLSA-N
XLogP5.35
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile with MolForge

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Related Compounds

2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile
CID 97183640
(7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 99804668
2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one
CID 171980879
2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
CID 1282864
2-amino-4-(4-hydroxyphenyl)-6-[(1S)-2-oxocyclohexyl]sulfanylpyridine-3,5-dicarbonitrile
CID 2055802
5-cyano-2-methyl-6-[(1S)-2-oxocyclohexyl]sulfanyl-N-phenyl-4-thiophen-2-ylpyridine-3-carboxamide
CID 2331043
2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2942865
(6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1022398
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
(7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 99805297
2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3341805
3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 2768142

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of (6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 97183661) is (6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for (6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for (6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is C[C@H]1CCc2c(-c3ccccc3)nc(S[C@H]3CCCCC3=O)c(C#N)c2C1.
What is the InChIKey of (6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is WQKZEWZCQGTVCD-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H24N2OS/c1-15-11-12-17-18(13-15)19(14-24)23(27-21-10-6-5-9-20(21)26)25-22(17)16-7-3-2-4-8-16/h2-4,7-8,15,21H,5-6,9-13H2,1H3/t15-,21-/m0/s1.
What are the key properties of (6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
(6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 376.53 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 97183661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).