(Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile

C20H16N2S — CID 1481603

IUPAC(Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile
SMILESCSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(C)c1
InChIInChI=1S/C20H16N2S/c1-14-6-5-8-15(10-14)18(13-21)12-17-11-16-7-3-4-9-19(16)22-20(17)23-2/h3-12H,1-2H3/b18-12+
InChIKeyNVXIBTGVCYADNS-LDADJPATSA-N
MW316.43 g/mol
LogP5.33
Rot. Bonds3

About (Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile

(Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile (PubChem CID 1481603) has the molecular formula C20H16N2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile
PubChem CID1481603
Molecular FormulaC20H16N2S
Molecular Weight316.43 g/mol
Exact Mass316.10
IUPAC Name(Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile
SMILESCSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(C)c1
InChIInChI=1S/C20H16N2S/c1-14-6-5-8-15(10-14)18(13-21)12-17-11-16-7-3-4-9-19(16)22-20(17)23-2/h3-12H,1-2H3/b18-12+
InChIKeyNVXIBTGVCYADNS-LDADJPATSA-N
XLogP5.33
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile (CID 1481603) is (Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile is CSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(C)c1.
What is the InChIKey of (Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile?
The InChIKey is NVXIBTGVCYADNS-LDADJPATSA-N. The full InChI is InChI=1S/C20H16N2S/c1-14-6-5-8-15(10-14)18(13-21)12-17-11-16-7-3-4-9-19(16)22-20(17)23-2/h3-12H,1-2H3/b18-12+.
What are the key properties of (Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile?
(Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile has a molecular weight of 316.43 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-methylphenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 1481603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).