2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H20N2S2 — CID 2746694

IUPAC2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(CSc2nc3c(c(-c4cccs4)c2C#N)CCCC3)cc1
InChIInChI=1S/C22H20N2S2/c1-15-8-10-16(11-9-15)14-26-22-18(13-23)21(20-7-4-12-25-20)17-5-2-3-6-19(17)24-22/h4,7-12H,2-3,5-6,14H2,1H3
InChIKeyPTQJMQLDGPEEAC-UHFFFAOYSA-N
MW376.55 g/mol
LogP6.16
Rot. Bonds4

About 2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2746694) has the molecular formula C22H20N2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2746694
Molecular FormulaC22H20N2S2
Molecular Weight376.55 g/mol
Exact Mass376.11
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(CSc2nc3c(c(-c4cccs4)c2C#N)CCCC3)cc1
InChIInChI=1S/C22H20N2S2/c1-15-8-10-16(11-9-15)14-26-22-18(13-23)21(20-7-4-12-25-20)17-5-2-3-6-19(17)24-22/h4,7-12H,2-3,5-6,14H2,1H3
InChIKeyPTQJMQLDGPEEAC-UHFFFAOYSA-N
XLogP6.16
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.55
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 2746694) is 2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(CSc2nc3c(c(-c4cccs4)c2C#N)CCCC3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PTQJMQLDGPEEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2S2/c1-15-8-10-16(11-9-15)14-26-22-18(13-23)21(20-7-4-12-25-20)17-5-2-3-6-19(17)24-22/h4,7-12H,2-3,5-6,14H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 376.55 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2746694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).