1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one

C20H18N2OS2 — CID 71624806

IUPAC1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one
SMILESCSc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2)s1
InChIInChI=1S/C20H18N2OS2/c1-21-16-11-7-6-10-15(16)20(23)22(14-8-4-3-5-9-14)19(21)17-12-13-18(24-2)25-17/h3-13,19H,1-2H3
InChIKeyXKZZWDPWBWDSNU-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.27
Rot. Bonds3

About 1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one

1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one (PubChem CID 71624806) has the molecular formula C20H18N2OS2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one.

Molecular Properties

Compound Name1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one
PubChem CID71624806
Molecular FormulaC20H18N2OS2
Molecular Weight366.51 g/mol
Exact Mass366.09
IUPAC Name1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one
SMILESCSc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2)s1
InChIInChI=1S/C20H18N2OS2/c1-21-16-11-7-6-10-15(16)20(23)22(14-8-4-3-5-9-14)19(21)17-12-13-18(24-2)25-17/h3-13,19H,1-2H3
InChIKeyXKZZWDPWBWDSNU-UHFFFAOYSA-N
XLogP5.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.27
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-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one?
The IUPAC name of 1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one (CID 71624806) is 1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one.
What is the SMILES notation for 1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one?
The canonical SMILES for 1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one is CSc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2)s1.
What is the InChIKey of 1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one?
The InChIKey is XKZZWDPWBWDSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS2/c1-21-16-11-7-6-10-15(16)20(23)22(14-8-4-3-5-9-14)19(21)17-12-13-18(24-2)25-17/h3-13,19H,1-2H3.
What are the key properties of 1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one?
1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one has a molecular weight of 366.51 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one is sourced from PubChem (CID 71624806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).