6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione

C117H107N3O22S7 — CID 158795391

IUPAC6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2cccs2)cc1C.COc1ccc(C)cc1C(=O)CCC(=O)c1c(O)[nH]c(=O)[nH]c1=O.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.O=C(CCC(=O)c1ccccc1O)c1cccs1.O=C(CCC(=O)c1cccs1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccn1
InChIInChI=1S/C16H16N2O6.C16H16O3S.2C15H14O2S.C14H12O3S.2C14H12O2S.C13H11NO2S/c1-8-3-6-12(24-2)9(7-8)10(19)4-5-11(20)13-14(21)17-16(23)18-15(13)22;1-11-10-12(5-8-15(11)19-2)13(17)6-7-14(18)16-4-3-9-20-16;2*1-11-4-2-5-12(10-11)13(16)7-8-14(17)15-6-3-9-18-15;15-11-5-2-1-4-10(11)12(16)7-8-13(17)14-6-3-9-18-14;2*15-12(11-5-2-1-3-6-11)8-9-13(16)14-7-4-10-17-14;15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13/h3,6-7H,4-5H2,1-2H3,(H3,17,18,21,22,23);3-5,8-10H,6-7H2,1-2H3;2*2-6,9-10H,7-8H2,1H3;1-6,9,15H,7-8H2;2*1-7,10H,8-9H2;1-5,8-9H,6-7H2
InChIKeyISUOOLYYCCZXQC-UHFFFAOYSA-N
MW2131.61 g/mol
LogP26.12
Rot. Bonds42

About 6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione

6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 158795391) has the molecular formula C117H107N3O22S7 and a molecular weight of 2131.61 g/mol. Its IUPAC name is 6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
PubChem CID158795391
Molecular FormulaC117H107N3O22S7
Molecular Weight2131.61 g/mol
Exact Mass2129.54
IUPAC Name6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2cccs2)cc1C.COc1ccc(C)cc1C(=O)CCC(=O)c1c(O)[nH]c(=O)[nH]c1=O.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.O=C(CCC(=O)c1ccccc1O)c1cccs1.O=C(CCC(=O)c1cccs1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccn1
InChIInChI=1S/C16H16N2O6.C16H16O3S.2C15H14O2S.C14H12O3S.2C14H12O2S.C13H11NO2S/c1-8-3-6-12(24-2)9(7-8)10(19)4-5-11(20)13-14(21)17-16(23)18-15(13)22;1-11-10-12(5-8-15(11)19-2)13(17)6-7-14(18)16-4-3-9-20-16;2*1-11-4-2-5-12(10-11)13(16)7-8-14(17)15-6-3-9-18-15;15-11-5-2-1-4-10(11)12(16)7-8-13(17)14-6-3-9-18-14;2*15-12(11-5-2-1-3-6-11)8-9-13(16)14-7-4-10-17-14;15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13/h3,6-7H,4-5H2,1-2H3,(H3,17,18,21,22,23);3-5,8-10H,6-7H2,1-2H3;2*2-6,9-10H,7-8H2,1H3;1-6,9,15H,7-8H2;2*1-7,10H,8-9H2;1-5,8-9H,6-7H2
InChIKeyISUOOLYYCCZXQC-UHFFFAOYSA-N
XLogP26.12
TPSA410.65 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds42
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002131.61
LogP ≤ 526.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze 6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione with MolForge

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Related Compounds

1-(3,4-dimethoxy-5-methylphenyl)-4-(5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
CID 159431932
5-(2-bicyclo[2.2.1]heptanyl)-1-phenylhexane-1,4-dione;2-cyclohexyl-N,2-dimethyl-N-[2-(3-methylphenyl)-2-oxoethyl]propanamide;2-cyclohexyl-N,2-dimethyl-N-(2-oxo-2-thiophen-2-ylethyl)propanamide;2-cyclohexyl-6-hydroxy-2-methyl-6-phenylhexan-3-one;5-cyclohexyl-1-(4-methoxyphenyl)-5-methylhexane-1,4-dione;5-cyclohexyl-5-methyl-1-pyridin-2-ylhexane-1,4-dione;2-cyclohexyl-2-methyl-6-thiophen-2-ylhexan-3-one;N-[(3S)-3-cyclohexyl-2-oxobutyl]benzamide;5-cyclohexyl-1-thiophen-2-ylhexane-1,4-dione;(2R)-3-ethyl-N,2-dimethyl-N-phenacylpentanamide
CID 159663635
6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-(4-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
CID 160670076
1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
CID 160825167

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione (CID 158795391) is 6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2cccs2)cc1C.COc1ccc(C)cc1C(=O)CCC(=O)c1c(O)[nH]c(=O)[nH]c1=O.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.O=C(CCC(=O)c1ccccc1O)c1cccs1.O=C(CCC(=O)c1cccs1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccn1.
What is the InChIKey of 6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is ISUOOLYYCCZXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6.C16H16O3S.2C15H14O2S.C14H12O3S.2C14H12O2S.C13H11NO2S/c1-8-3-6-12(24-2)9(7-8)10(19)4-5-11(20)13-14(21)17-16(23)18-15(13)22;1-11-10-12(5-8-15(11)19-2)13(17)6-7-14(18)16-4-3-9-20-16;2*1-11-4-2-5-12(10-11)13(16)7-8-14(17)15-6-3-9-18-15;15-11-5-2-1-4-10(11)12(16)7-8-13(17)14-6-3-9-18-14;2*15-12(11-5-2-1-3-6-11)8-9-13(16)14-7-4-10-17-14;15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13/h3,6-7H,4-5H2,1-2H3,(H3,17,18,21,22,23);3-5,8-10H,6-7H2,1-2H3;2*2-6,9-10H,7-8H2,1H3;1-6,9,15H,7-8H2;2*1-7,10H,8-9H2;1-5,8-9H,6-7H2.
What are the key properties of 6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 2131.61 g/mol, XLogP of 26.12, 42 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 158795391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).