1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one

C27H24N2O2S — CID 71625541

IUPAC1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one
SMILESCc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2OCc2ccccc2)s1
InChIInChI=1S/C27H24N2O2S/c1-19-16-17-25(32-19)26-28(2)22-13-7-6-12-21(22)27(30)29(26)23-14-8-9-15-24(23)31-18-20-10-4-3-5-11-20/h3-17,26H,18H2,1-2H3
InChIKeyNSPIBXUSIGAQLR-UHFFFAOYSA-N
MW440.57 g/mol
LogP6.43
Rot. Bonds5

About 1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one

1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one (PubChem CID 71625541) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one.

Molecular Properties

Compound Name1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one
PubChem CID71625541
Molecular FormulaC27H24N2O2S
Molecular Weight440.57 g/mol
Exact Mass440.16
IUPAC Name1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one
SMILESCc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2OCc2ccccc2)s1
InChIInChI=1S/C27H24N2O2S/c1-19-16-17-25(32-19)26-28(2)22-13-7-6-12-21(22)27(30)29(26)23-14-8-9-15-24(23)31-18-20-10-4-3-5-11-20/h3-17,26H,18H2,1-2H3
InChIKeyNSPIBXUSIGAQLR-UHFFFAOYSA-N
XLogP6.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one?
The IUPAC name of 1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one (CID 71625541) is 1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one.
What is the SMILES notation for 1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one?
The canonical SMILES for 1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one is Cc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2OCc2ccccc2)s1.
What is the InChIKey of 1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one?
The InChIKey is NSPIBXUSIGAQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2S/c1-19-16-17-25(32-19)26-28(2)22-13-7-6-12-21(22)27(30)29(26)23-14-8-9-15-24(23)31-18-20-10-4-3-5-11-20/h3-17,26H,18H2,1-2H3.
What are the key properties of 1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one?
1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one has a molecular weight of 440.57 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one is sourced from PubChem (CID 71625541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).