2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one

C24H17ClN2O5S — CID 29329794

IUPAC2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCO3)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C24H17ClN2O5S/c1-30-20-5-3-2-4-18(20)27-23(29)16-8-7-15(25)11-17(16)26-24(27)33-12-19(28)14-6-9-21-22(10-14)32-13-31-21/h2-11H,12-13H2,1H3
InChIKeyRUOXAPWGQSLIBV-UHFFFAOYSA-N
MW480.93 g/mol
LogP4.75
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one

2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one (PubChem CID 29329794) has the molecular formula C24H17ClN2O5S and a molecular weight of 480.93 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one
PubChem CID29329794
Molecular FormulaC24H17ClN2O5S
Molecular Weight480.93 g/mol
Exact Mass480.05
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCO3)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C24H17ClN2O5S/c1-30-20-5-3-2-4-18(20)27-23(29)16-8-7-15(25)11-17(16)26-24(27)33-12-19(28)14-6-9-21-22(10-14)32-13-31-21/h2-11H,12-13H2,1H3
InChIKeyRUOXAPWGQSLIBV-UHFFFAOYSA-N
XLogP4.75
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one with MolForge

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one
CID 4812968
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 43023924
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 29330073
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 46806224
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30929284
3-(3-chlorophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16500225
methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8869061
3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3305667
N-[(4-chlorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4826900
2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 42986269
3-(2,4-difluorophenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16532138
N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42980629

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one (CID 29329794) is 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one is COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCO3)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one?
The InChIKey is RUOXAPWGQSLIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O5S/c1-30-20-5-3-2-4-18(20)27-23(29)16-8-7-15(25)11-17(16)26-24(27)33-12-19(28)14-6-9-21-22(10-14)32-13-31-21/h2-11H,12-13H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one?
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one has a molecular weight of 480.93 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 29329794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).