3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one

C15H15FN2O2S — CID 7552829

IUPAC3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one
SMILESCC(=O)N1CCN(c2csc3ccc(F)cc3c2=O)CC1
InChIInChI=1S/C15H15FN2O2S/c1-10(19)17-4-6-18(7-5-17)13-9-21-14-3-2-11(16)8-12(14)15(13)20/h2-3,8-9H,4-7H2,1H3
InChIKeyXVULSTXSWJVWOD-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.07
Rot. Bonds1

About 3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one

3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one (PubChem CID 7552829) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one
PubChem CID7552829
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one
SMILESCC(=O)N1CCN(c2csc3ccc(F)cc3c2=O)CC1
InChIInChI=1S/C15H15FN2O2S/c1-10(19)17-4-6-18(7-5-17)13-9-21-14-3-2-11(16)8-12(14)15(13)20/h2-3,8-9H,4-7H2,1H3
InChIKeyXVULSTXSWJVWOD-UHFFFAOYSA-N
XLogP2.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one (CID 7552829) is 3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one is CC(=O)N1CCN(c2csc3ccc(F)cc3c2=O)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one?
The InChIKey is XVULSTXSWJVWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-10(19)17-4-6-18(7-5-17)13-9-21-14-3-2-11(16)8-12(14)15(13)20/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one?
3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one has a molecular weight of 306.36 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-6-fluorothiochromen-4-one is sourced from PubChem (CID 7552829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).