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

C20H17IN2OS — CID 71625304

IUPAC3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one
SMILESCc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2I)s1
InChIInChI=1S/C20H17IN2OS/c1-13-11-12-18(25-13)19-22(2)16-9-5-3-7-14(16)20(24)23(19)17-10-6-4-8-15(17)21/h3-12,19H,1-2H3
InChIKeyZYILXTOVUPBVSM-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.46
Rot. Bonds2

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

3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one (PubChem CID 71625304) has the molecular formula C20H17IN2OS and a molecular weight of 460.34 g/mol. Its IUPAC name is 3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one
PubChem CID71625304
Molecular FormulaC20H17IN2OS
Molecular Weight460.34 g/mol
Exact Mass460.01
IUPAC Name3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one
SMILESCc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2I)s1
InChIInChI=1S/C20H17IN2OS/c1-13-11-12-18(25-13)19-22(2)16-9-5-3-7-14(16)20(24)23(19)17-10-6-4-8-15(17)21/h3-12,19H,1-2H3
InChIKeyZYILXTOVUPBVSM-UHFFFAOYSA-N
XLogP5.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one?
The IUPAC name of 3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one (CID 71625304) is 3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one.
What is the SMILES notation for 3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one?
The canonical SMILES for 3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one is Cc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2I)s1.
What is the InChIKey of 3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one?
The InChIKey is ZYILXTOVUPBVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN2OS/c1-13-11-12-18(25-13)19-22(2)16-9-5-3-7-14(16)20(24)23(19)17-10-6-4-8-15(17)21/h3-12,19H,1-2H3.
What are the key properties of 3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one?
3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one has a molecular weight of 460.34 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one is sourced from PubChem (CID 71625304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).