5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one

C25H22N2O6S — CID 164613784

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one
SMILESC1CN(CCN1CC2=C3C(=C(C=C2O)O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C(=O)C5=CC=CS5
InChIInChI=1S/C25H22N2O6S/c28-16-5-3-15(4-6-16)21-13-20(31)23-19(30)12-18(29)17(24(23)33-21)14-26-7-9-27(10-8-26)25(32)22-2-1-11-34-22/h1-6,11-13,28-30H,7-10,14H2
InChIKeyOGVWIQISFGVSEU-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.40
Rot. Bonds4

About 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one

5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one (PubChem CID 164613784) has the molecular formula C25H22N2O6S and a molecular weight of 478.50 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one
PubChem CID164613784
Molecular FormulaC25H22N2O6S
Molecular Weight478.50 g/mol
Exact Mass478.12
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one
SMILESC1CN(CCN1CC2=C3C(=C(C=C2O)O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C(=O)C5=CC=CS5
InChIInChI=1S/C25H22N2O6S/c28-16-5-3-15(4-6-16)21-13-20(31)23-19(30)12-18(29)17(24(23)33-21)14-26-7-9-27(10-8-26)25(32)22-2-1-11-34-22/h1-6,11-13,28-30H,7-10,14H2
InChIKeyOGVWIQISFGVSEU-UHFFFAOYSA-N
XLogP3.40
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity792

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.40
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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Related Compounds

N-(furan-2-ylmethyl)-2-hydroxy-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 2099188
Parp1-IN-5
CID 162370709
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one
CID 164611296
8-[(4-Benzoylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 164612812
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]chromen-4-one
CID 164615567
8-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 164618466
8-[[4-(Cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 164622885
8-[[4-(Cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 164624131
8-[(4-Acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 164624905
(E)-4-(2-hydroxy-4-methoxyphenyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide
CID 5770958
(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide
CID 5770968
(2,4-Diethoxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 6470128

Frequently Asked Questions

What is the IUPAC name of 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one (CID 164613784) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one is C1CN(CCN1CC2=C3C(=C(C=C2O)O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C(=O)C5=CC=CS5.
What is the InChIKey of 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is OGVWIQISFGVSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c28-16-5-3-15(4-6-16)21-13-20(31)23-19(30)12-18(29)17(24(23)33-21)14-26-7-9-27(10-8-26)25(32)22-2-1-11-34-22/h1-6,11-13,28-30H,7-10,14H2.
What are the key properties of 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one?
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 478.50 g/mol, XLogP of 3.40, 4 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-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 164613784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).