3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C20H21ClN2OS2 — CID 23796425

IUPAC3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1nc(SCC(O)CSc2ccc(Cl)cc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C20H21ClN2OS2/c1-13-17-4-2-3-5-18(17)19(10-22)20(23-13)26-12-15(24)11-25-16-8-6-14(21)7-9-16/h6-9,15,24H,2-5,11-12H2,1H3
InChIKeyVEFXQNXWZGBUKE-UHFFFAOYSA-N
MW404.99 g/mol
LogP5.04
Rot. Bonds6

About 3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 23796425) has the molecular formula C20H21ClN2OS2 and a molecular weight of 404.99 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID23796425
Molecular FormulaC20H21ClN2OS2
Molecular Weight404.99 g/mol
Exact Mass404.08
IUPAC Name3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1nc(SCC(O)CSc2ccc(Cl)cc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C20H21ClN2OS2/c1-13-17-4-2-3-5-18(17)19(10-22)20(23-13)26-12-15(24)11-25-16-8-6-14(21)7-9-16/h6-9,15,24H,2-5,11-12H2,1H3
InChIKeyVEFXQNXWZGBUKE-UHFFFAOYSA-N
XLogP5.04
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.99
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 23796425) is 3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is Cc1nc(SCC(O)CSc2ccc(Cl)cc2)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is VEFXQNXWZGBUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS2/c1-13-17-4-2-3-5-18(17)19(10-22)20(23-13)26-12-15(24)11-25-16-8-6-14(21)7-9-16/h6-9,15,24H,2-5,11-12H2,1H3.
What are the key properties of 3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 404.99 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 23796425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).