3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one

C19H18N2O3S — CID 2941819

IUPAC3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccccc2c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H18N2O3S/c1-13-6-2-3-7-15(13)18-20-17-9-5-4-8-16(17)19(22)21(18)14-10-11-25(23,24)12-14/h2-9,14H,10-12H2,1H3
InChIKeyWTFMQUUHGVWSEX-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.73
Rot. Bonds2

About 3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one

3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one (PubChem CID 2941819) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one
PubChem CID2941819
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccccc2c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H18N2O3S/c1-13-6-2-3-7-15(13)18-20-17-9-5-4-8-16(17)19(22)21(18)14-10-11-25(23,24)12-14/h2-9,14H,10-12H2,1H3
InChIKeyWTFMQUUHGVWSEX-UHFFFAOYSA-N
XLogP2.73
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one (CID 2941819) is 3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-c1nc2ccccc2c(=O)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one?
The InChIKey is WTFMQUUHGVWSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-6-2-3-7-15(13)18-20-17-9-5-4-8-16(17)19(22)21(18)14-10-11-25(23,24)12-14/h2-9,14H,10-12H2,1H3.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one?
3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one has a molecular weight of 354.43 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 2941819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).