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

C19H17ClN2OS — CID 612430

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C19H17ClN2OS/c1-12-15-4-2-3-5-16(15)17(10-21)19(22-12)24-11-18(23)13-6-8-14(20)9-7-13/h6-9H,2-5,11H2,1H3
InChIKeyWQNNATGCMZUQBE-UHFFFAOYSA-N
MW356.88 g/mol
LogP4.77
Rot. Bonds4

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

3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 612430) has the molecular formula C19H17ClN2OS and a molecular weight of 356.88 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID612430
Molecular FormulaC19H17ClN2OS
Molecular Weight356.88 g/mol
Exact Mass356.08
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C19H17ClN2OS/c1-12-15-4-2-3-5-16(15)17(10-21)19(22-12)24-11-18(23)13-6-8-14(20)9-7-13/h6-9H,2-5,11H2,1H3
InChIKeyWQNNATGCMZUQBE-UHFFFAOYSA-N
XLogP4.77
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 612430) is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is Cc1nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is WQNNATGCMZUQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2OS/c1-12-15-4-2-3-5-16(15)17(10-21)19(22-12)24-11-18(23)13-6-8-14(20)9-7-13/h6-9H,2-5,11H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 356.88 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 612430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).