6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one

C21H15FN2O4S — CID 5062856

IUPAC6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=c1c2cc3c(cc2nc(SCc2ccccc2F)n1Cc1ccco1)OCO3
InChIInChI=1S/C21H15FN2O4S/c22-16-6-2-1-4-13(16)11-29-21-23-17-9-19-18(27-12-28-19)8-15(17)20(25)24(21)10-14-5-3-7-26-14/h1-9H,10-12H2
InChIKeyZMVVOEOXCAWDCQ-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.20
Rot. Bonds5

About 6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one

6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 5062856) has the molecular formula C21H15FN2O4S and a molecular weight of 410.43 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID5062856
Molecular FormulaC21H15FN2O4S
Molecular Weight410.43 g/mol
Exact Mass410.07
IUPAC Name6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=c1c2cc3c(cc2nc(SCc2ccccc2F)n1Cc1ccco1)OCO3
InChIInChI=1S/C21H15FN2O4S/c22-16-6-2-1-4-13(16)11-29-21-23-17-9-19-18(27-12-28-19)8-15(17)20(25)24(21)10-14-5-3-7-26-14/h1-9H,10-12H2
InChIKeyZMVVOEOXCAWDCQ-UHFFFAOYSA-N
XLogP4.20
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 5062856) is 6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one is O=c1c2cc3c(cc2nc(SCc2ccccc2F)n1Cc1ccco1)OCO3.
What is the InChIKey of 6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is ZMVVOEOXCAWDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4S/c22-16-6-2-1-4-13(16)11-29-21-23-17-9-19-18(27-12-28-19)8-15(17)20(25)24(21)10-14-5-3-7-26-14/h1-9H,10-12H2.
What are the key properties of 6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one?
6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 410.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 5062856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).