(Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C30H24N2O6S — CID 127034723

IUPAC(Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCCOC(=O)c1c(-c2ccccc2)nc(SCc2ccc(/C(O)=C/C(=O)C(=O)O)cc2)nc1-c1ccccc1
InChIInChI=1S/C30H24N2O6S/c1-2-38-29(37)25-26(21-9-5-3-6-10-21)31-30(32-27(25)22-11-7-4-8-12-22)39-18-19-13-15-20(16-14-19)23(33)17-24(34)28(35)36/h3-17,33H,2,18H2,1H3,(H,35,36)/b23-17-
InChIKeyUQZOEGWLDJRZMK-QJOMJCCJSA-N
MW540.60 g/mol
LogP5.83
Rot. Bonds10

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

(Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 127034723) has the molecular formula C30H24N2O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is (Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID127034723
Molecular FormulaC30H24N2O6S
Molecular Weight540.60 g/mol
Exact Mass540.14
IUPAC Name(Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCCOC(=O)c1c(-c2ccccc2)nc(SCc2ccc(/C(O)=C/C(=O)C(=O)O)cc2)nc1-c1ccccc1
InChIInChI=1S/C30H24N2O6S/c1-2-38-29(37)25-26(21-9-5-3-6-10-21)31-30(32-27(25)22-11-7-4-8-12-22)39-18-19-13-15-20(16-14-19)23(33)17-24(34)28(35)36/h3-17,33H,2,18H2,1H3,(H,35,36)/b23-17-
InChIKeyUQZOEGWLDJRZMK-QJOMJCCJSA-N
XLogP5.83
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.83
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'}

Analyze (Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

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Related Compounds

(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035226
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549
(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
4-[2-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid
CID 118724370
Ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate
CID 684234
Ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate
CID 53483363
Methyl 2-benzylsulfanyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate
CID 57626042
[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate
CID 7217863

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 127034723) is (Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is CCOC(=O)c1c(-c2ccccc2)nc(SCc2ccc(/C(O)=C/C(=O)C(=O)O)cc2)nc1-c1ccccc1.
What is the InChIKey of (Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is UQZOEGWLDJRZMK-QJOMJCCJSA-N. The full InChI is InChI=1S/C30H24N2O6S/c1-2-38-29(37)25-26(21-9-5-3-6-10-21)31-30(32-27(25)22-11-7-4-8-12-22)39-18-19-13-15-20(16-14-19)23(33)17-24(34)28(35)36/h3-17,33H,2,18H2,1H3,(H,35,36)/b23-17-.
What are the key properties of (Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 540.60 g/mol, XLogP of 5.83, 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-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 127034723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).