3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid

C32H33N3O9S — CID 163199968

IUPAC3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid
SMILESCOc1ccccc1C(CN1C(=O)N(c2ccc(C(=O)O)cc2OC)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C32H33N3O9S/c1-18-26-29(36)35(22-9-8-19(31(37)38)16-24(22)41-3)32(39)34(30(26)45-27(18)28-33-12-15-43-28)17-25(44-20-10-13-42-14-11-20)21-6-4-5-7-23(21)40-2/h4-9,12,15-16,20,25-26,30H,10-11,13-14,17H2,1-3H3,(H,37,38)
InChIKeyLLZLTURSHZFRJQ-UHFFFAOYSA-N
MW635.70 g/mol
LogP5.22
Rot. Bonds10

About 3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid

3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid (PubChem CID 163199968) has the molecular formula C32H33N3O9S and a molecular weight of 635.70 g/mol. Its IUPAC name is 3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid
PubChem CID163199968
Molecular FormulaC32H33N3O9S
Molecular Weight635.70 g/mol
Exact Mass635.19
IUPAC Name3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid
SMILESCOc1ccccc1C(CN1C(=O)N(c2ccc(C(=O)O)cc2OC)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C32H33N3O9S/c1-18-26-29(36)35(22-9-8-19(31(37)38)16-24(22)41-3)32(39)34(30(26)45-27(18)28-33-12-15-43-28)17-25(44-20-10-13-42-14-11-20)21-6-4-5-7-23(21)40-2/h4-9,12,15-16,20,25-26,30H,10-11,13-14,17H2,1-3H3,(H,37,38)
InChIKeyLLZLTURSHZFRJQ-UHFFFAOYSA-N
XLogP5.22
TPSA140.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.70
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid (CID 163199968) is 3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid is COc1ccccc1C(CN1C(=O)N(c2ccc(C(=O)O)cc2OC)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.
What is the InChIKey of 3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid?
The InChIKey is LLZLTURSHZFRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O9S/c1-18-26-29(36)35(22-9-8-19(31(37)38)16-24(22)41-3)32(39)34(30(26)45-27(18)28-33-12-15-43-28)17-25(44-20-10-13-42-14-11-20)21-6-4-5-7-23(21)40-2/h4-9,12,15-16,20,25-26,30H,10-11,13-14,17H2,1-3H3,(H,37,38).
What are the key properties of 3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid?
3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid has a molecular weight of 635.70 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 163199968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).