(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C27H26N2O7S — CID 127035227

IUPAC(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCCOC(=O)c1c(CC)nc(SCc2ccc(/C(O)=C/C(=O)C(=O)O)cc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C27H26N2O7S/c1-4-20-23(26(34)36-5-2)24(18-10-12-19(35-3)13-11-18)29-27(28-20)37-15-16-6-8-17(9-7-16)21(30)14-22(31)25(32)33/h6-14,30H,4-5,15H2,1-3H3,(H,32,33)/b21-14-
InChIKeyZNZRCAZBFFRMMN-STZFKDTASA-N
MW522.58 g/mol
LogP4.74
Rot. Bonds11

About (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 127035227) has the molecular formula C27H26N2O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID127035227
Molecular FormulaC27H26N2O7S
Molecular Weight522.58 g/mol
Exact Mass522.15
IUPAC Name(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCCOC(=O)c1c(CC)nc(SCc2ccc(/C(O)=C/C(=O)C(=O)O)cc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C27H26N2O7S/c1-4-20-23(26(34)36-5-2)24(18-10-12-19(35-3)13-11-18)29-27(28-20)37-15-16-6-8-17(9-7-16)21(30)14-22(31)25(32)33/h6-14,30H,4-5,15H2,1-3H3,(H,32,33)/b21-14-
InChIKeyZNZRCAZBFFRMMN-STZFKDTASA-N
XLogP4.74
TPSA135.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]methyl]benzoic acid
CID 1252042
(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035226
Benzeneacetic acid, alpha-((4-(4-methoxyphenyl)-6-methyl-2-pyrimidinyl)thio)-
CID 3070920
3-[[4-(4-Methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 1265466
(Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127034723
(Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127034724
(Z)-4-[4-[(5-ethoxycarbonyl-4-ethyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035225
(Z)-4-[4-[[5-ethoxycarbonyl-4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035233
ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-3-hydroxy-4-isopropoxy-4-oxo-but-2-enoyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate
CID 127035551
Ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 59767935
6-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 2-(4-ethoxyphenyl)acetate
CID 18572367
Ethyl 4-(4-methoxyphenyl)-6-methyl-2-(methylthio)pyrimidine-5-carboxylate
CID 46838739

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 127035227) is (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is CCOC(=O)c1c(CC)nc(SCc2ccc(/C(O)=C/C(=O)C(=O)O)cc2)nc1-c1ccc(OC)cc1.
What is the InChIKey of (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is ZNZRCAZBFFRMMN-STZFKDTASA-N. The full InChI is InChI=1S/C27H26N2O7S/c1-4-20-23(26(34)36-5-2)24(18-10-12-19(35-3)13-11-18)29-27(28-20)37-15-16-6-8-17(9-7-16)21(30)14-22(31)25(32)33/h6-14,30H,4-5,15H2,1-3H3,(H,32,33)/b21-14-.
What are the key properties of (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 522.58 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 127035227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).