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

C21H15FN2O4S — CID 4550925

IUPAC6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=c1c2cc3c(cc2nc(SCc2cccc(F)c2)n1Cc1ccco1)OCO3
InChIInChI=1S/C21H15FN2O4S/c22-14-4-1-3-13(7-14)11-29-21-23-17-9-19-18(27-12-28-19)8-16(17)20(25)24(21)10-15-5-2-6-26-15/h1-9H,10-12H2
InChIKeyOGHDBQRHVFLBTM-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.20
Rot. Bonds5

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

6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 4550925) has the molecular formula C21H15FN2O4S and a molecular weight of 410.43 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID4550925
Molecular FormulaC21H15FN2O4S
Molecular Weight410.43 g/mol
Exact Mass410.07
IUPAC Name6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=c1c2cc3c(cc2nc(SCc2cccc(F)c2)n1Cc1ccco1)OCO3
InChIInChI=1S/C21H15FN2O4S/c22-14-4-1-3-13(7-14)11-29-21-23-17-9-19-18(27-12-28-19)8-16(17)20(25)24(21)10-15-5-2-6-26-15/h1-9H,10-12H2
InChIKeyOGHDBQRHVFLBTM-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

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

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Related Compounds

6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 5062856
6-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498667
6-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3248213
N-(1,3-benzodioxol-5-ylmethyl)-3-[6-[(3-fluorophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]propanamide
CID 4250056
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 3374219
N-(2-ethylphenyl)-2-[[7-(furan-2-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 3244906
2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 53335521
7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 5054564
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 46369926
methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 112771251
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4818921

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 4550925) is 6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one is O=c1c2cc3c(cc2nc(SCc2cccc(F)c2)n1Cc1ccco1)OCO3.
What is the InChIKey of 6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is OGHDBQRHVFLBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4S/c22-14-4-1-3-13(7-14)11-29-21-23-17-9-19-18(27-12-28-19)8-16(17)20(25)24(21)10-15-5-2-6-26-15/h1-9H,10-12H2.
What are the key properties of 6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one?
6-[(3-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-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 4550925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).