2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile

C19H15N3O2S — CID 135519723

IUPAC2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
SMILESCOc1ccc2nc(C(C#N)=Cc3ccc(SC)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C19H15N3O2S/c1-24-14-5-8-17-16(10-14)19(23)22-18(21-17)13(11-20)9-12-3-6-15(25-2)7-4-12/h3-10H,1-2H3,(H,21,22,23)
InChIKeyNYCHYCGZDIOFHA-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.72
Rot. Bonds4

About 2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile

2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile (PubChem CID 135519723) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
PubChem CID135519723
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
SMILESCOc1ccc2nc(C(C#N)=Cc3ccc(SC)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C19H15N3O2S/c1-24-14-5-8-17-16(10-14)19(23)22-18(21-17)13(11-20)9-12-3-6-15(25-2)7-4-12/h3-10H,1-2H3,(H,21,22,23)
InChIKeyNYCHYCGZDIOFHA-UHFFFAOYSA-N
XLogP3.72
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-pyridin-3-ylprop-2-enenitrile
CID 135519711
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135400149
2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 135520887
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 135782646
[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 135711628
(E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 135542110
(Z)-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile
CID 135602765
2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 135520895
(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395590
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile (CID 135519723) is 2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile is COc1ccc2nc(C(C#N)=Cc3ccc(SC)cc3)[nH]c(=O)c2c1.
What is the InChIKey of 2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
The InChIKey is NYCHYCGZDIOFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-24-14-5-8-17-16(10-14)19(23)22-18(21-17)13(11-20)9-12-3-6-15(25-2)7-4-12/h3-10H,1-2H3,(H,21,22,23).
What are the key properties of 2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile has a molecular weight of 349.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile is sourced from PubChem (CID 135519723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).