(3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one

C19H12FNOS — CID 55353387

IUPAC(3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one
SMILESO=C1/C(=C\c2ccc3ncccc3c2)CSc2ccc(F)cc21
InChIInChI=1S/C19H12FNOS/c20-15-4-6-18-16(10-15)19(22)14(11-23-18)9-12-3-5-17-13(8-12)2-1-7-21-17/h1-10H,11H2/b14-9-
InChIKeyGQGCLXMYKOFCIG-ZROIWOOFSA-N
MW321.38 g/mol
LogP4.75
Rot. Bonds1

About (3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one

(3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one (PubChem CID 55353387) has the molecular formula C19H12FNOS and a molecular weight of 321.38 g/mol. Its IUPAC name is (3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one
PubChem CID55353387
Molecular FormulaC19H12FNOS
Molecular Weight321.38 g/mol
Exact Mass321.06
IUPAC Name(3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one
SMILESO=C1/C(=C\c2ccc3ncccc3c2)CSc2ccc(F)cc21
InChIInChI=1S/C19H12FNOS/c20-15-4-6-18-16(10-15)19(22)14(11-23-18)9-12-3-5-17-13(8-12)2-1-7-21-17/h1-10H,11H2/b14-9-
InChIKeyGQGCLXMYKOFCIG-ZROIWOOFSA-N
XLogP4.75
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one?
The IUPAC name of (3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one (CID 55353387) is (3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one.
What is the SMILES notation for (3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one?
The canonical SMILES for (3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one is O=C1/C(=C\c2ccc3ncccc3c2)CSc2ccc(F)cc21.
What is the InChIKey of (3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one?
The InChIKey is GQGCLXMYKOFCIG-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H12FNOS/c20-15-4-6-18-16(10-15)19(22)14(11-23-18)9-12-3-5-17-13(8-12)2-1-7-21-17/h1-10H,11H2/b14-9-.
What are the key properties of (3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one?
(3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one has a molecular weight of 321.38 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one is sourced from PubChem (CID 55353387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).