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

C21H20N2OS2 — CID 71625306

IUPAC1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one
SMILESCSc1ccccc1N1C(=O)c2ccccc2N(C)C1c1ccc(C)s1
InChIInChI=1S/C21H20N2OS2/c1-14-12-13-19(26-14)20-22(2)16-9-5-4-8-15(16)21(24)23(20)17-10-6-7-11-18(17)25-3/h4-13,20H,1-3H3
InChIKeyVJQKSWUMCBFVRI-UHFFFAOYSA-N
MW380.54 g/mol
LogP5.57
Rot. Bonds3

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

1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one (PubChem CID 71625306) has the molecular formula C21H20N2OS2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one.

Molecular Properties

Compound Name1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one
PubChem CID71625306
Molecular FormulaC21H20N2OS2
Molecular Weight380.54 g/mol
Exact Mass380.10
IUPAC Name1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one
SMILESCSc1ccccc1N1C(=O)c2ccccc2N(C)C1c1ccc(C)s1
InChIInChI=1S/C21H20N2OS2/c1-14-12-13-19(26-14)20-22(2)16-9-5-4-8-15(16)21(24)23(20)17-10-6-7-11-18(17)25-3/h4-13,20H,1-3H3
InChIKeyVJQKSWUMCBFVRI-UHFFFAOYSA-N
XLogP5.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one?
The IUPAC name of 1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one (CID 71625306) is 1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one.
What is the SMILES notation for 1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one?
The canonical SMILES for 1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one is CSc1ccccc1N1C(=O)c2ccccc2N(C)C1c1ccc(C)s1.
What is the InChIKey of 1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one?
The InChIKey is VJQKSWUMCBFVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS2/c1-14-12-13-19(26-14)20-22(2)16-9-5-4-8-15(16)21(24)23(20)17-10-6-7-11-18(17)25-3/h4-13,20H,1-3H3.
What are the key properties of 1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one?
1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one has a molecular weight of 380.54 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one is sourced from PubChem (CID 71625306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).