2-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 163199970

IUPAC2-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(c2cccc(C(=O)O)c2F)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C31H30FN3O8S/c1-17-24-28(36)35(21-8-5-7-20(25(21)32)30(37)38)31(39)34(29(24)44-26(17)27-33-12-15-42-27)16-23(43-18-10-13-41-14-11-18)19-6-3-4-9-22(19)40-2/h3-9,12,15,18,23-24,29H,10-11,13-14,16H2,1-2H3,(H,37,38)
InChIKeyLGNJNUSNQAIRNN-UHFFFAOYSA-N
MW623.66 g/mol
LogP5.35
Rot. Bonds9

About 2-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

2-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 163199970) has the molecular formula C31H30FN3O8S and a molecular weight of 623.66 g/mol. Its IUPAC name is 2-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 Name2-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 CID163199970
Molecular FormulaC31H30FN3O8S
Molecular Weight623.66 g/mol
Exact Mass623.17
IUPAC Name2-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(c2cccc(C(=O)O)c2F)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C31H30FN3O8S/c1-17-24-28(36)35(21-8-5-7-20(25(21)32)30(37)38)31(39)34(29(24)44-26(17)27-33-12-15-42-27)16-23(43-18-10-13-41-14-11-18)19-6-3-4-9-22(19)40-2/h3-9,12,15,18,23-24,29H,10-11,13-14,16H2,1-2H3,(H,37,38)
InChIKeyLGNJNUSNQAIRNN-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 2-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 2-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 2-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 163199970) is 2-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 2-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 2-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(c2cccc(C(=O)O)c2F)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.
What is the InChIKey of 2-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 LGNJNUSNQAIRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O8S/c1-17-24-28(36)35(21-8-5-7-20(25(21)32)30(37)38)31(39)34(29(24)44-26(17)27-33-12-15-42-27)16-23(43-18-10-13-41-14-11-18)19-6-3-4-9-22(19)40-2/h3-9,12,15,18,23-24,29H,10-11,13-14,16H2,1-2H3,(H,37,38).
What are the key properties of 2-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?
2-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 2-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 163199970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).