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

C21H20N2OS — CID 71624349

IUPAC2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one
SMILESCCc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2)s1
InChIInChI=1S/C21H20N2OS/c1-3-16-13-14-19(25-16)20-22(2)18-12-8-7-11-17(18)21(24)23(20)15-9-5-4-6-10-15/h4-14,20H,3H2,1-2H3
InChIKeyXAKVCCNKFODRRJ-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.11
Rot. Bonds3

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

2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one (PubChem CID 71624349) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one.

Molecular Properties

Compound Name2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one
PubChem CID71624349
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one
SMILESCCc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2)s1
InChIInChI=1S/C21H20N2OS/c1-3-16-13-14-19(25-16)20-22(2)18-12-8-7-11-17(18)21(24)23(20)15-9-5-4-6-10-15/h4-14,20H,3H2,1-2H3
InChIKeyXAKVCCNKFODRRJ-UHFFFAOYSA-N
XLogP5.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one?
The IUPAC name of 2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one (CID 71624349) is 2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one.
What is the SMILES notation for 2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one?
The canonical SMILES for 2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one is CCc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2)s1.
What is the InChIKey of 2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one?
The InChIKey is XAKVCCNKFODRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-3-16-13-14-19(25-16)20-22(2)18-12-8-7-11-17(18)21(24)23(20)15-9-5-4-6-10-15/h4-14,20H,3H2,1-2H3.
What are the key properties of 2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one?
2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one has a molecular weight of 348.47 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one is sourced from PubChem (CID 71624349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).