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

C14H15ClN2O3S — CID 62131284

IUPAC2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CCl)n1CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H15ClN2O3S/c15-7-13-16-12-4-2-1-3-11(12)14(18)17(13)8-10-5-6-21(19,20)9-10/h1-4,10H,5-9H2
InChIKeyHVBMTSKLYPCONO-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.57
Rot. Bonds3

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

2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one (PubChem CID 62131284) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one
PubChem CID62131284
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CCl)n1CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H15ClN2O3S/c15-7-13-16-12-4-2-1-3-11(12)14(18)17(13)8-10-5-6-21(19,20)9-10/h1-4,10H,5-9H2
InChIKeyHVBMTSKLYPCONO-UHFFFAOYSA-N
XLogP1.57
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one
CID 61064926
2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one
CID 62823318
3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 66087321
2-[[3-(cyclopropylmethyl)-4-oxoquinazolin-2-yl]methoxy]acetic acid
CID 61394701
2-(chloromethyl)-3-(cyclopropylmethyl)imidazo[4,5-b]pyridine
CID 69065688
2-(chloromethyl)-3-hydroxyquinazolin-4-one
CID 15359769
2-(chloromethyl)-3-(4,4,4-trifluorobutyl)quinazolin-4-one
CID 115521867
2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one
CID 114505858
2-(chloromethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
CID 62058122
methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate
CID 61295376
2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one
CID 61064400
N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide
CID 61063730

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one (CID 62131284) is 2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one is O=c1c2ccccc2nc(CCl)n1CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one?
The InChIKey is HVBMTSKLYPCONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c15-7-13-16-12-4-2-1-3-11(12)14(18)17(13)8-10-5-6-21(19,20)9-10/h1-4,10H,5-9H2.
What are the key properties of 2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one?
2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one has a molecular weight of 326.81 g/mol, XLogP of 1.57, 3 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)methyl]quinazolin-4-one is sourced from PubChem (CID 62131284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).