3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C21H24N2O2S2 — CID 40533206

IUPAC3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1ccc([S@](=O)C[C@H](O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C21H24N2O2S2/c1-14-7-9-17(10-8-14)27(25)13-16(24)12-26-21-20(11-22)19-6-4-3-5-18(19)15(2)23-21/h7-10,16,24H,3-6,12-13H2,1-2H3/t16-,27-/m1/s1
InChIKeyGUPQOETVHPJSKU-CHAGWJKLSA-N
MW400.57 g/mol
LogP3.71
Rot. Bonds6

About 3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 40533206) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID40533206
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1ccc([S@](=O)C[C@H](O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C21H24N2O2S2/c1-14-7-9-17(10-8-14)27(25)13-16(24)12-26-21-20(11-22)19-6-4-3-5-18(19)15(2)23-21/h7-10,16,24H,3-6,12-13H2,1-2H3/t16-,27-/m1/s1
InChIKeyGUPQOETVHPJSKU-CHAGWJKLSA-N
XLogP3.71
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile with MolForge

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Related Compounds

3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 23796425
3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3766828
ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate
CID 3156237
2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3338001
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 661987
(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol
CID 44545147
1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 15026822
2-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 95172050
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 74616428
(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol
CID 102094169

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 40533206) is 3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is Cc1ccc([S@](=O)C[C@H](O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1.
What is the InChIKey of 3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is GUPQOETVHPJSKU-CHAGWJKLSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-14-7-9-17(10-8-14)27(25)13-16(24)12-26-21-20(11-22)19-6-4-3-5-18(19)15(2)23-21/h7-10,16,24H,3-6,12-13H2,1-2H3/t16-,27-/m1/s1.
What are the key properties of 3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 400.57 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 40533206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).