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

C26H23FN2O6S — CID 127035226

IUPAC(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)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(F)cc1
InChIInChI=1S/C26H23FN2O6S/c1-3-19-22(25(34)35-4-2)23(17-9-11-18(27)12-10-17)29-26(28-19)36-14-15-5-7-16(8-6-15)20(30)13-21(31)24(32)33/h5-13,30H,3-4,14H2,1-2H3,(H,32,33)/b20-13-
InChIKeyXZBLSEJTVTWFCD-MOSHPQCFSA-N
MW510.54 g/mol
LogP4.87
Rot. Bonds10

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

(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 127035226) has the molecular formula C26H23FN2O6S and a molecular weight of 510.54 g/mol. Its IUPAC name is (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)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-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID127035226
Molecular FormulaC26H23FN2O6S
Molecular Weight510.54 g/mol
Exact Mass510.13
IUPAC Name(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)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(F)cc1
InChIInChI=1S/C26H23FN2O6S/c1-3-19-22(25(34)35-4-2)23(17-9-11-18(27)12-10-17)29-26(28-19)36-14-15-5-7-16(8-6-15)20(30)13-21(31)24(32)33/h5-13,30H,3-4,14H2,1-2H3,(H,32,33)/b20-13-
InChIKeyXZBLSEJTVTWFCD-MOSHPQCFSA-N
XLogP4.87
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549
4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984
(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-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035227
(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
Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-(methylthio)pyrimidine-5-carboxylate
CID 11652673
Ethyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidine-5-carboxylate
CID 21713222
[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate
CID 7217908
4-[2-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid
CID 118724370

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)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-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 127035226) is (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(F)cc1.
What is the InChIKey of (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is XZBLSEJTVTWFCD-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H23FN2O6S/c1-3-19-22(25(34)35-4-2)23(17-9-11-18(27)12-10-17)29-26(28-19)36-14-15-5-7-16(8-6-15)20(30)13-21(31)24(32)33/h5-13,30H,3-4,14H2,1-2H3,(H,32,33)/b20-13-.
What are the key properties of (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 510.54 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 127035226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).