6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one

C15H18N2O2S — CID 7552771

IUPAC6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one
SMILESCOc1ccc2scc(N3CCN(C)CC3)c(=O)c2c1
InChIInChI=1S/C15H18N2O2S/c1-16-5-7-17(8-6-16)13-10-20-14-4-3-11(19-2)9-12(14)15(13)18/h3-4,9-10H,5-8H2,1-2H3
InChIKeyCWDWYMXYHBNLRE-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.02
Rot. Bonds2

About 6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one

6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one (PubChem CID 7552771) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one.

Molecular Properties

Compound Name6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one
PubChem CID7552771
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one
SMILESCOc1ccc2scc(N3CCN(C)CC3)c(=O)c2c1
InChIInChI=1S/C15H18N2O2S/c1-16-5-7-17(8-6-16)13-10-20-14-4-3-11(19-2)9-12(14)15(13)18/h3-4,9-10H,5-8H2,1-2H3
InChIKeyCWDWYMXYHBNLRE-UHFFFAOYSA-N
XLogP2.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one?
The IUPAC name of 6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one (CID 7552771) is 6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one.
What is the SMILES notation for 6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one?
The canonical SMILES for 6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one is COc1ccc2scc(N3CCN(C)CC3)c(=O)c2c1.
What is the InChIKey of 6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one?
The InChIKey is CWDWYMXYHBNLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-16-5-7-17(8-6-16)13-10-20-14-4-3-11(19-2)9-12(14)15(13)18/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one?
6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one has a molecular weight of 290.39 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one is sourced from PubChem (CID 7552771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).