6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one

C12H13FN2O2S — CID 78347670

IUPAC6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCOCCCN1C(=O)C2C=C(F)C=CC2=NC1=S
InChIInChI=1S/C12H13FN2O2S/c1-17-6-2-5-15-11(16)9-7-8(13)3-4-10(9)14-12(15)18/h3-4,7,9H,2,5-6H2,1H3
InChIKeyITEVPANAMMMEFF-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.63
Rot. Bonds4

About 6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one

6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78347670) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78347670
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCOCCCN1C(=O)C2C=C(F)C=CC2=NC1=S
InChIInChI=1S/C12H13FN2O2S/c1-17-6-2-5-15-11(16)9-7-8(13)3-4-10(9)14-12(15)18/h3-4,7,9H,2,5-6H2,1H3
InChIKeyITEVPANAMMMEFF-UHFFFAOYSA-N
XLogP1.63
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one (CID 78347670) is 6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one is COCCCN1C(=O)C2C=C(F)C=CC2=NC1=S.
What is the InChIKey of 6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is ITEVPANAMMMEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c1-17-6-2-5-15-11(16)9-7-8(13)3-4-10(9)14-12(15)18/h3-4,7,9H,2,5-6H2,1H3.
What are the key properties of 6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one?
6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 268.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-methoxypropyl)-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78347670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).