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

C13H13ClN2O3S — CID 61064926

IUPAC2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CCl)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13ClN2O3S/c14-7-12-15-11-4-2-1-3-10(11)13(17)16(12)9-5-6-20(18,19)8-9/h1-4,9H,5-8H2
InChIKeySWKJLNNOVLQPEG-UHFFFAOYSA-N
MW312.78 g/mol
LogP1.49
Rot. Bonds2

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

2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one (PubChem CID 61064926) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one
PubChem CID61064926
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CCl)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13ClN2O3S/c14-7-12-15-11-4-2-1-3-10(11)13(17)16(12)9-5-6-20(18,19)8-9/h1-4,9H,5-8H2
InChIKeySWKJLNNOVLQPEG-UHFFFAOYSA-N
XLogP1.49
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one (CID 61064926) is 2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one is O=c1c2ccccc2nc(CCl)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one?
The InChIKey is SWKJLNNOVLQPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c14-7-12-15-11-4-2-1-3-10(11)13(17)16(12)9-5-6-20(18,19)8-9/h1-4,9H,5-8H2.
What are the key properties of 2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one?
2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one has a molecular weight of 312.78 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one is sourced from PubChem (CID 61064926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).