3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one

C23H17ClN2O3S — CID 4596521

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccc2Cl)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H17ClN2O3S/c24-18-7-3-1-5-16(18)13-30-23-25-19-8-4-2-6-17(19)22(27)26(23)12-15-9-10-20-21(11-15)29-14-28-20/h1-11H,12-14H2
InChIKeyMFSUWJRDGZPAON-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.12
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 4596521) has the molecular formula C23H17ClN2O3S and a molecular weight of 436.92 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID4596521
Molecular FormulaC23H17ClN2O3S
Molecular Weight436.92 g/mol
Exact Mass436.06
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccc2Cl)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H17ClN2O3S/c24-18-7-3-1-5-16(18)13-30-23-25-19-8-4-2-6-17(19)22(27)26(23)12-15-9-10-20-21(11-15)29-14-28-20/h1-11H,12-14H2
InChIKeyMFSUWJRDGZPAON-UHFFFAOYSA-N
XLogP5.12
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one
CID 22518538
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 5198601
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422
3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243115
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 51366834
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46370129

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one (CID 4596521) is 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccccc2Cl)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is MFSUWJRDGZPAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S/c24-18-7-3-1-5-16(18)13-30-23-25-19-8-4-2-6-17(19)22(27)26(23)12-15-9-10-20-21(11-15)29-14-28-20/h1-11H,12-14H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 436.92 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 4596521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).