3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid

C26H23ClN2O7S — CID 58858098

IUPAC3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)OC(=O)CC(=O)O
InChIInChI=1S/C26H23ClN2O7S/c1-26(2,36-23(32)12-22(30)31)13-35-19-9-8-17(10-20(19)34-3)29-14-28-18-11-21(37-24(18)25(29)33)15-4-6-16(27)7-5-15/h4-11,14H,12-13H2,1-3H3,(H,30,31)
InChIKeySSNFLGXFDBINDP-UHFFFAOYSA-N
MW543.00 g/mol
LogP4.95
Rot. Bonds9

About 3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid

3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid (PubChem CID 58858098) has the molecular formula C26H23ClN2O7S and a molecular weight of 543.00 g/mol. Its IUPAC name is 3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid
PubChem CID58858098
Molecular FormulaC26H23ClN2O7S
Molecular Weight543.00 g/mol
Exact Mass542.09
IUPAC Name3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)OC(=O)CC(=O)O
InChIInChI=1S/C26H23ClN2O7S/c1-26(2,36-23(32)12-22(30)31)13-35-19-9-8-17(10-20(19)34-3)29-14-28-18-11-21(37-24(18)25(29)33)15-4-6-16(27)7-5-15/h4-11,14H,12-13H2,1-3H3,(H,30,31)
InChIKeySSNFLGXFDBINDP-UHFFFAOYSA-N
XLogP4.95
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.00
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid (CID 58858098) is 3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)OC(=O)CC(=O)O.
What is the InChIKey of 3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid?
The InChIKey is SSNFLGXFDBINDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O7S/c1-26(2,36-23(32)12-22(30)31)13-35-19-9-8-17(10-20(19)34-3)29-14-28-18-11-21(37-24(18)25(29)33)15-4-6-16(27)7-5-15/h4-11,14H,12-13H2,1-3H3,(H,30,31).
What are the key properties of 3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid?
3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid has a molecular weight of 543.00 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 58858098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).