3-[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

C31H31N3O8S — CID 163199967

IUPAC3-[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(c2cccc(C(=O)O)c2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C31H31N3O8S/c1-18-25-28(35)34(20-7-5-6-19(16-20)30(36)37)31(38)33(29(25)43-26(18)27-32-12-15-41-27)17-24(42-21-10-13-40-14-11-21)22-8-3-4-9-23(22)39-2/h3-9,12,15-16,21,24-25,29H,10-11,13-14,17H2,1-2H3,(H,36,37)
InChIKeyYJUSTVWMQACKKE-UHFFFAOYSA-N
MW605.67 g/mol
LogP5.21
Rot. Bonds9

About 3-[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-[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 163199967) has the molecular formula C31H31N3O8S and a molecular weight of 605.67 g/mol. Its IUPAC name is 3-[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-[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 CID163199967
Molecular FormulaC31H31N3O8S
Molecular Weight605.67 g/mol
Exact Mass605.18
IUPAC Name3-[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(c2cccc(C(=O)O)c2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C31H31N3O8S/c1-18-25-28(35)34(20-7-5-6-19(16-20)30(36)37)31(38)33(29(25)43-26(18)27-32-12-15-41-27)17-24(42-21-10-13-40-14-11-21)22-8-3-4-9-23(22)39-2/h3-9,12,15-16,21,24-25,29H,10-11,13-14,17H2,1-2H3,(H,36,37)
InChIKeyYJUSTVWMQACKKE-UHFFFAOYSA-N
XLogP5.21
TPSA131.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[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-[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-[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 163199967) is 3-[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-[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-[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(c2cccc(C(=O)O)c2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.
What is the InChIKey of 3-[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 YJUSTVWMQACKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O8S/c1-18-25-28(35)34(20-7-5-6-19(16-20)30(36)37)31(38)33(29(25)43-26(18)27-32-12-15-41-27)17-24(42-21-10-13-40-14-11-21)22-8-3-4-9-23(22)39-2/h3-9,12,15-16,21,24-25,29H,10-11,13-14,17H2,1-2H3,(H,36,37).
What are the key properties of 3-[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-[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 605.67 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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 163199967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).