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

C49H46N2O13S2 — CID 159361296

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-(hydroxymethyl)phenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)c2ccc(CO)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/C17H16O5.C16H14N2O4S2.C16H16O4/c1-11-2-7-15(19)14(8-11)17(21)22-10-16(20)13-5-3-12(9-18)4-6-13;1-7-8(2)24-15-13(7)14(22)17-16(18-15)23-6-12(21)9-3-4-10(19)11(20)5-9;1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h2-8,18-19H,9-10H2,1H3;3-5,19-20H,6H2,1-2H3,(H,17,18,22);3-8,17-18H,9H2,1-2H3
InChIKeyLIONNIAYRLJDRB-UHFFFAOYSA-N
MW935.04 g/mol
LogP8.20
Rot. Bonds13

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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (PubChem CID 159361296) has the molecular formula C49H46N2O13S2 and a molecular weight of 935.04 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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
PubChem CID159361296
Molecular FormulaC49H46N2O13S2
Molecular Weight935.04 g/mol
Exact Mass934.24
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-(hydroxymethyl)phenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)c2ccc(CO)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/C17H16O5.C16H14N2O4S2.C16H16O4/c1-11-2-7-15(19)14(8-11)17(21)22-10-16(20)13-5-3-12(9-18)4-6-13;1-7-8(2)24-15-13(7)14(22)17-16(18-15)23-6-12(21)9-3-4-10(19)11(20)5-9;1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h2-8,18-19H,9-10H2,1H3;3-5,19-20H,6H2,1-2H3,(H,17,18,22);3-8,17-18H,9H2,1-2H3
InChIKeyLIONNIAYRLJDRB-UHFFFAOYSA-N
XLogP8.20
TPSA253.87 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500935.04
LogP ≤ 58.20
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-(hydroxymethyl)phenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate with MolForge

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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-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 164981630
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 583721
ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575612
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
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate;bis([2-[4-(hydroxymethyl)-2-methoxyphenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate);[2-(2-methoxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 163524077
[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate
CID 16571601
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7247441
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2,5-dimethylbenzoate
CID 16523671
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068
cyclohexyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 1460237

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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (CID 159361296) 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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OCC(=O)c2ccc(CO)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-(hydroxymethyl)phenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The InChIKey is LIONNIAYRLJDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5.C16H14N2O4S2.C16H16O4/c1-11-2-7-15(19)14(8-11)17(21)22-10-16(20)13-5-3-12(9-18)4-6-13;1-7-8(2)24-15-13(7)14(22)17-16(18-15)23-6-12(21)9-3-4-10(19)11(20)5-9;1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h2-8,18-19H,9-10H2,1H3;3-5,19-20H,6H2,1-2H3,(H,17,18,22);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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate has a molecular weight of 935.04 g/mol, XLogP of 8.20, 13 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-(hydroxymethyl)phenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 159361296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).