6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

C16H13FN2O2S — CID 4191572

IUPAC6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1Cn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C16H13FN2O2S/c1-21-14-5-3-2-4-10(14)9-19-15(20)12-8-11(17)6-7-13(12)18-16(19)22/h2-8H,9H2,1H3,(H,18,22)
InChIKeyJOZDVNMNPRLODN-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.26
Rot. Bonds3

About 6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4191572) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4191572
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1Cn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C16H13FN2O2S/c1-21-14-5-3-2-4-10(14)9-19-15(20)12-8-11(17)6-7-13(12)18-16(19)22/h2-8H,9H2,1H3,(H,18,22)
InChIKeyJOZDVNMNPRLODN-UHFFFAOYSA-N
XLogP3.26
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 4191572) is 6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccccc1Cn1c(=S)[nH]c2ccc(F)cc2c1=O.
What is the InChIKey of 6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is JOZDVNMNPRLODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-21-14-5-3-2-4-10(14)9-19-15(20)12-8-11(17)6-7-13(12)18-16(19)22/h2-8H,9H2,1H3,(H,18,22).
What are the key properties of 6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 316.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4191572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).