3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid

C23H19ClN2O6S — CID 71196669

IUPAC3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(O)C(=O)O
InChIInChI=1S/C23H19ClN2O6S/c1-23(30,22(28)29)11-32-17-8-7-15(9-18(17)31-2)26-12-25-16-10-19(33-20(16)21(26)27)13-3-5-14(24)6-4-13/h3-10,12,30H,11H2,1-2H3,(H,28,29)
InChIKeyGKTHBLFRPXAGOR-UHFFFAOYSA-N
MW486.93 g/mol
LogP3.99
Rot. Bonds7

About 3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid

3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid (PubChem CID 71196669) has the molecular formula C23H19ClN2O6S and a molecular weight of 486.93 g/mol. Its IUPAC name is 3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
PubChem CID71196669
Molecular FormulaC23H19ClN2O6S
Molecular Weight486.93 g/mol
Exact Mass486.07
IUPAC Name3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(O)C(=O)O
InChIInChI=1S/C23H19ClN2O6S/c1-23(30,22(28)29)11-32-17-8-7-15(9-18(17)31-2)26-12-25-16-10-19(33-20(16)21(26)27)13-3-5-14(24)6-4-13/h3-10,12,30H,11H2,1-2H3,(H,28,29)
InChIKeyGKTHBLFRPXAGOR-UHFFFAOYSA-N
XLogP3.99
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805
6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718705
N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide
CID 16718745
6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one
CID 25022526
3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea
CID 16718744
3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980879
(2S,4R)-2-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69374499
6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718702
6-(4-chlorophenyl)-3-[4-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980790
3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980887

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid (CID 71196669) is 3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(O)C(=O)O.
What is the InChIKey of 3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is GKTHBLFRPXAGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O6S/c1-23(30,22(28)29)11-32-17-8-7-15(9-18(17)31-2)26-12-25-16-10-19(33-20(16)21(26)27)13-3-5-14(24)6-4-13/h3-10,12,30H,11H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid?
3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 486.93 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 71196669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).