3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C55H60N6O14S2 — CID 123961331

About 3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 123961331) has the molecular formula C55H60N6O14S2 and a molecular weight of 1093.25 g/mol. Its IUPAC name is 3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 123961331
• Molecular Formula: C55H60N6O14S2
• Molecular Weight: 1093.25 g/mol
• Exact Mass: 1092.36
• IUPAC Name: 3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: CCOC(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)c1ccc(CC(C)(C(=O)O)n2c(=O)c3c(C)c(-c4ncco4)sc3n(CC(OC3CCC(O)CC3)c3ccccc3CC)c2=O)cc1OC
• InChI: InChI=1S/C55H60N6O14S2/c1-9-32-13-11-12-14-35(32)39(75-34-18-16-33(62)17-19-34)28-59-49-41(30(4)43(77-49)45-57-22-24-74-45)47(64)61(53(59)70)55(7,51(67)68)26-31-15-20-36(37(25-31)71-8)38(72-10-2)27-58-48-40(29(3)42(76-48)44-56-21-23-73-44)46(63)60(52(58)69)54(5,6)50(65)66/h11-15,20-25,33-34,38-39,62H,9-10,16-19,26-28H2,1-8H3,(H,65,66)(H,67,68)
• InChIKey: VQTKTTUDCJATLQ-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 262.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.25
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 123961331) is 3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-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 3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is CCOC(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)c1ccc(CC(C)(C(=O)O)n2c(=O)c3c(C)c(-c4ncco4)sc3n(CC(OC3CCC(O)CC3)c3ccccc3CC)c2=O)cc1OC.

What is the InChIKey of 3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is VQTKTTUDCJATLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60N6O14S2/c1-9-32-13-11-12-14-35(32)39(75-34-18-16-33(62)17-19-34)28-59-49-41(30(4)43(77-49)45-57-22-24-74-45)47(64)61(53(59)70)55(7,51(67)68)26-31-15-20-36(37(25-31)71-8)38(72-10-2)27-58-48-40(29(3)42(76-48)44-56-21-23-73-44)46(63)60(52(58)69)54(5,6)50(65)66/h11-15,20-25,33-34,38-39,62H,9-10,16-19,26-28H2,1-8H3,(H,65,66)(H,67,68).

What are the key properties of 3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-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 1093.25 g/mol, XLogP of 7.96, 20 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-(2-carboxypropan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-ethoxyethyl]-3-methoxyphenyl]-2-[1-[2-(2-ethylphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-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 123961331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).