2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H16N2OS — CID 60707160

IUPAC2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(Sc2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C17H16N2OS/c1-20-14-6-8-15(9-7-14)21-17-13(11-18)10-12-4-2-3-5-16(12)19-17/h6-10H,2-5H2,1H3
InChIKeyFOYNGKAWDNHWNX-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.99
Rot. Bonds3

About 2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 60707160) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID60707160
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(Sc2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C17H16N2OS/c1-20-14-6-8-15(9-7-14)21-17-13(11-18)10-12-4-2-3-5-16(12)19-17/h6-10H,2-5H2,1H3
InChIKeyFOYNGKAWDNHWNX-UHFFFAOYSA-N
XLogP3.99
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 60707160) is 2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(Sc2nc3c(cc2C#N)CCCC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FOYNGKAWDNHWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-20-14-6-8-15(9-7-14)21-17-13(11-18)10-12-4-2-3-5-16(12)19-17/h6-10H,2-5H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 296.40 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 60707160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).