3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C25H16F2N2O4S — CID 50928924

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1c2oc3ccccc3c2nc(SCc2cc(F)cc(F)c2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H16F2N2O4S/c26-16-7-15(8-17(27)10-16)12-34-25-28-22-18-3-1-2-4-19(18)33-23(22)24(30)29(25)11-14-5-6-20-21(9-14)32-13-31-20/h1-10H,11-13H2
InChIKeyNFQOVDBAQPMKPI-UHFFFAOYSA-N
MW478.48 g/mol
LogP5.49
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 50928924) has the molecular formula C25H16F2N2O4S and a molecular weight of 478.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID50928924
Molecular FormulaC25H16F2N2O4S
Molecular Weight478.48 g/mol
Exact Mass478.08
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1c2oc3ccccc3c2nc(SCc2cc(F)cc(F)c2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H16F2N2O4S/c26-16-7-15(8-17(27)10-16)12-34-25-28-22-18-3-1-2-4-19(18)33-23(22)24(30)29(25)11-14-5-6-20-21(9-14)32-13-31-20/h1-10H,11-13H2
InChIKeyNFQOVDBAQPMKPI-UHFFFAOYSA-N
XLogP5.49
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578976
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 5198601
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 50928934
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 3374219
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882356
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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 50928924) is 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1c2oc3ccccc3c2nc(SCc2cc(F)cc(F)c2)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is NFQOVDBAQPMKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N2O4S/c26-16-7-15(8-17(27)10-16)12-34-25-28-22-18-3-1-2-4-19(18)33-23(22)24(30)29(25)11-14-5-6-20-21(9-14)32-13-31-20/h1-10H,11-13H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 478.48 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 50928924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).