2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C31H32N4O8S — CID 137451873

IUPAC2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCc2onc(C)c2C1
InChIInChI=1S/C31H32N4O8S/c1-16-24-27(36)35(31(3,4)29(37)38)30(39)34(28(24)44-25(16)26-32-12-13-41-26)15-23(19-8-6-7-9-21(19)40-5)42-18-10-11-22-20(14-18)17(2)33-43-22/h6-9,12-13,18,23H,10-11,14-15H2,1-5H3,(H,37,38)
InChIKeyYFVBXDITDURCPP-UHFFFAOYSA-N
MW620.68 g/mol
LogP4.63
Rot. Bonds9

About 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 137451873) has the molecular formula C31H32N4O8S and a molecular weight of 620.68 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-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-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID137451873
Molecular FormulaC31H32N4O8S
Molecular Weight620.68 g/mol
Exact Mass620.19
IUPAC Name2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCc2onc(C)c2C1
InChIInChI=1S/C31H32N4O8S/c1-16-24-27(36)35(31(3,4)29(37)38)30(39)34(28(24)44-25(16)26-32-12-13-41-26)15-23(19-8-6-7-9-21(19)40-5)42-18-10-11-22-20(14-18)17(2)33-43-22/h6-9,12-13,18,23H,10-11,14-15H2,1-5H3,(H,37,38)
InChIKeyYFVBXDITDURCPP-UHFFFAOYSA-N
XLogP4.63
TPSA151.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-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-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-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-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 137451873) is 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-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-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-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-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCc2onc(C)c2C1.
What is the InChIKey of 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is YFVBXDITDURCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O8S/c1-16-24-27(36)35(31(3,4)29(37)38)30(39)34(28(24)44-25(16)26-32-12-13-41-26)15-23(19-8-6-7-9-21(19)40-5)42-18-10-11-22-20(14-18)17(2)33-43-22/h6-9,12-13,18,23H,10-11,14-15H2,1-5H3,(H,37,38).
What are the key properties of 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-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 620.68 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl)oxy]ethyl]-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 137451873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).