4-fluoro-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

C31H30FN3O8S — CID 163199972

IUPAC4-fluoro-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
SMILESCOc1ccccc1C(CN1C(=O)N(c2cc(C(=O)O)ccc2F)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C31H30FN3O8S/c1-17-25-28(36)35(22-15-18(30(37)38)7-8-21(22)32)31(39)34(29(25)44-26(17)27-33-11-14-42-27)16-24(43-19-9-12-41-13-10-19)20-5-3-4-6-23(20)40-2/h3-8,11,14-15,19,24-25,29H,9-10,12-13,16H2,1-2H3,(H,37,38)
InChIKeySRBAXAOHLOQLFT-UHFFFAOYSA-N
MW623.66 g/mol
LogP5.35
Rot. Bonds9

About 4-fluoro-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

4-fluoro-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 163199972) has the molecular formula C31H30FN3O8S and a molecular weight of 623.66 g/mol. Its IUPAC name is 4-fluoro-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 Name4-fluoro-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 CID163199972
Molecular FormulaC31H30FN3O8S
Molecular Weight623.66 g/mol
Exact Mass623.17
IUPAC Name4-fluoro-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
SMILESCOc1ccccc1C(CN1C(=O)N(c2cc(C(=O)O)ccc2F)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C31H30FN3O8S/c1-17-25-28(36)35(22-15-18(30(37)38)7-8-21(22)32)31(39)34(29(25)44-26(17)27-33-11-14-42-27)16-24(43-19-9-12-41-13-10-19)20-5-3-4-6-23(20)40-2/h3-8,11,14-15,19,24-25,29H,9-10,12-13,16H2,1-2H3,(H,37,38)
InChIKeySRBAXAOHLOQLFT-UHFFFAOYSA-N
XLogP5.35
TPSA131.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.66
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-fluoro-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 4-fluoro-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 4-fluoro-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 163199972) is 4-fluoro-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 4-fluoro-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 4-fluoro-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(c2cc(C(=O)O)ccc2F)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.
What is the InChIKey of 4-fluoro-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 SRBAXAOHLOQLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O8S/c1-17-25-28(36)35(22-15-18(30(37)38)7-8-21(22)32)31(39)34(29(25)44-26(17)27-33-11-14-42-27)16-24(43-19-9-12-41-13-10-19)20-5-3-4-6-23(20)40-2/h3-8,11,14-15,19,24-25,29H,9-10,12-13,16H2,1-2H3,(H,37,38).
What are the key properties of 4-fluoro-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?
4-fluoro-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 623.66 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-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 163199972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).