5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one

C25H24N2O5S — CID 164615567

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccsc4)CC3)c(O)cc(O)c12
InChIInChI=1S/C25H24N2O5S/c28-18-3-1-17(2-4-18)23-12-22(31)24-21(30)11-20(29)19(25(24)32-23)14-27-8-6-26(7-9-27)13-16-5-10-33-15-16/h1-5,10-12,15,28-30H,6-9,13-14H2
InChIKeyKICPCWUSNBHOMJ-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.96
Rot. Bonds5

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one (PubChem CID 164615567) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one
PubChem CID164615567
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccsc4)CC3)c(O)cc(O)c12
InChIInChI=1S/C25H24N2O5S/c28-18-3-1-17(2-4-18)23-12-22(31)24-21(30)11-20(29)19(25(24)32-23)14-27-8-6-26(7-9-27)13-16-5-10-33-15-16/h1-5,10-12,15,28-30H,6-9,13-14H2
InChIKeyKICPCWUSNBHOMJ-UHFFFAOYSA-N
XLogP3.96
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one (CID 164615567) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one is O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccsc4)CC3)c(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is KICPCWUSNBHOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c28-18-3-1-17(2-4-18)23-12-22(31)24-21(30)11-20(29)19(25(24)32-23)14-27-8-6-26(7-9-27)13-16-5-10-33-15-16/h1-5,10-12,15,28-30H,6-9,13-14H2.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 464.54 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 164615567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).