1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate

C48H44N2O13S2 — CID 164981630

IUPAC1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)c2ccc(O)cc2)c1.Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1.Cc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14N2O4S2.C16H14O5.C16H16O4/c1-7-8(2)24-15-13(7)14(22)17-16(18-15)23-6-12(21)9-3-4-10(19)11(20)5-9;1-10-2-7-14(18)13(8-10)16(20)21-9-15(19)11-3-5-12(17)6-4-11;1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-5,19-20H,6H2,1-2H3,(H,17,18,22);2-8,17-18H,9H2,1H3;3-8,17-18H,9H2,1-2H3
InChIKeyFOPSTYJBQUPQFD-UHFFFAOYSA-N
MW921.01 g/mol
LogP8.41
Rot. Bonds12

About 1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate

1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate (PubChem CID 164981630) has the molecular formula C48H44N2O13S2 and a molecular weight of 921.01 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
PubChem CID164981630
Molecular FormulaC48H44N2O13S2
Molecular Weight921.01 g/mol
Exact Mass920.23
IUPAC Name1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)c2ccc(O)cc2)c1.Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1.Cc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14N2O4S2.C16H14O5.C16H16O4/c1-7-8(2)24-15-13(7)14(22)17-16(18-15)23-6-12(21)9-3-4-10(19)11(20)5-9;1-10-2-7-14(18)13(8-10)16(20)21-9-15(19)11-3-5-12(17)6-4-11;1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-5,19-20H,6H2,1-2H3,(H,17,18,22);2-8,17-18H,9H2,1H3;3-8,17-18H,9H2,1-2H3
InChIKeyFOPSTYJBQUPQFD-UHFFFAOYSA-N
XLogP8.41
TPSA253.87 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500921.01
LogP ≤ 58.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 159361296
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 583721
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate
CID 16571601
5,6-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575979
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 40943371
2-(2-aminoethylsulfanyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146468
ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575612
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
CID 16571497
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2,5-dimethylbenzoate
CID 16523671
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7247441

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of 1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate (CID 164981630) is 1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for 1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for 1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OCC(=O)c2ccc(O)cc2)c1.Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1.Cc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c(=O)c2c1C.
What is the InChIKey of 1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The InChIKey is FOPSTYJBQUPQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2.C16H14O5.C16H16O4/c1-7-8(2)24-15-13(7)14(22)17-16(18-15)23-6-12(21)9-3-4-10(19)11(20)5-9;1-10-2-7-14(18)13(8-10)16(20)21-9-15(19)11-3-5-12(17)6-4-11;1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-5,19-20H,6H2,1-2H3,(H,17,18,22);2-8,17-18H,9H2,1H3;3-8,17-18H,9H2,1-2H3.
What are the key properties of 1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate has a molecular weight of 921.01 g/mol, XLogP of 8.41, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 164981630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).