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

C27H25ClN2O7S — CID 142779610

IUPAC4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1cc(-n2cnc3sc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(C)OC(=O)CCC(=O)O
InChIInChI=1S/C27H25ClN2O7S/c1-27(2,37-24(33)11-10-23(31)32)14-36-20-9-8-18(12-21(20)35-3)30-15-29-25-19(26(30)34)13-22(38-25)16-4-6-17(28)7-5-16/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,31,32)
InChIKeyIMSXRIVXRIRNMA-UHFFFAOYSA-N
MW557.02 g/mol
LogP5.34
Rot. Bonds10

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

4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 142779610) has the molecular formula C27H25ClN2O7S and a molecular weight of 557.02 g/mol. Its IUPAC name is 4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid
PubChem CID142779610
Molecular FormulaC27H25ClN2O7S
Molecular Weight557.02 g/mol
Exact Mass556.11
IUPAC Name4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1cc(-n2cnc3sc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(C)OC(=O)CCC(=O)O
InChIInChI=1S/C27H25ClN2O7S/c1-27(2,37-24(33)11-10-23(31)32)14-36-20-9-8-18(12-21(20)35-3)30-15-29-25-19(26(30)34)13-22(38-25)16-4-6-17(28)7-5-16/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,31,32)
InChIKeyIMSXRIVXRIRNMA-UHFFFAOYSA-N
XLogP5.34
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.02
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-O-tert-butyl 4-O-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] butanedioate
CID 161264826
3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
CID 71196669
chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
CID 143973800
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-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one
CID 25022526
[1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
CID 45279403
4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 70644767
1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one
CID 143744929
6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805
N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide
CID 16718745
3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 58423492

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid (CID 142779610) is 4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid is COc1cc(-n2cnc3sc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(C)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is IMSXRIVXRIRNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O7S/c1-27(2,37-24(33)11-10-23(31)32)14-36-20-9-8-18(12-21(20)35-3)30-15-29-25-19(26(30)34)13-22(38-25)16-4-6-17(28)7-5-16/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,31,32).
What are the key properties of 4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid?
4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 557.02 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 142779610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).