[2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate

C24H24N2O3S — CID 71719241

IUPAC[2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate
SMILESCc1ccc(C2N(OC(=O)C(C)(C)C)c3ccccc3C(=O)N2c2ccccc2)s1
InChIInChI=1S/C24H24N2O3S/c1-16-14-15-20(30-16)21-25(17-10-6-5-7-11-17)22(27)18-12-8-9-13-19(18)26(21)29-23(28)24(2,3)4/h5-15,21H,1-4H3
InChIKeyHISXVBOAGDSUBW-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.73
Rot. Bonds3

About [2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate

[2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate (PubChem CID 71719241) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate
PubChem CID71719241
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name[2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate
SMILESCc1ccc(C2N(OC(=O)C(C)(C)C)c3ccccc3C(=O)N2c2ccccc2)s1
InChIInChI=1S/C24H24N2O3S/c1-16-14-15-20(30-16)21-25(17-10-6-5-7-11-17)22(27)18-12-8-9-13-19(18)26(21)29-23(28)24(2,3)4/h5-15,21H,1-4H3
InChIKeyHISXVBOAGDSUBW-UHFFFAOYSA-N
XLogP5.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate (CID 71719241) is [2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate is Cc1ccc(C2N(OC(=O)C(C)(C)C)c3ccccc3C(=O)N2c2ccccc2)s1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is HISXVBOAGDSUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-16-14-15-20(30-16)21-25(17-10-6-5-7-11-17)22(27)18-12-8-9-13-19(18)26(21)29-23(28)24(2,3)4/h5-15,21H,1-4H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate?
[2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 420.53 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71719241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).