2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C28H29F2N3O6S — CID 123345835

IUPAC2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2CC(OC1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C28H29F2N3O6S/c1-16-20-23(34)33(27(2,3)25(35)36)26(37)32(24(20)40-21(16)22-31-13-14-38-22)15-19(17-7-5-4-6-8-17)39-18-9-11-28(29,30)12-10-18/h4-8,13-14,18-19H,9-12,15H2,1-3H3,(H,35,36)
InChIKeyXMMFUAYBJJPEQQ-UHFFFAOYSA-N
MW573.62 g/mol
LogP5.34
Rot. Bonds8

About 2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 123345835) has the molecular formula C28H29F2N3O6S and a molecular weight of 573.62 g/mol. Its IUPAC name is 2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID123345835
Molecular FormulaC28H29F2N3O6S
Molecular Weight573.62 g/mol
Exact Mass573.17
IUPAC Name2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2CC(OC1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C28H29F2N3O6S/c1-16-20-23(34)33(27(2,3)25(35)36)26(37)32(24(20)40-21(16)22-31-13-14-38-22)15-19(17-7-5-4-6-8-17)39-18-9-11-28(29,30)12-10-18/h4-8,13-14,18-19H,9-12,15H2,1-3H3,(H,35,36)
InChIKeyXMMFUAYBJJPEQQ-UHFFFAOYSA-N
XLogP5.34
TPSA116.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 123345835) is 2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2CC(OC1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of 2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is XMMFUAYBJJPEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O6S/c1-16-20-23(34)33(27(2,3)25(35)36)26(37)32(24(20)40-21(16)22-31-13-14-38-22)15-19(17-7-5-4-6-8-17)39-18-9-11-28(29,30)12-10-18/h4-8,13-14,18-19H,9-12,15H2,1-3H3,(H,35,36).
What are the key properties of 2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 573.62 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 123345835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).