2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C31H38N4O7S — CID 146622910

IUPAC2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1C(CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(=O)O)C1O)OC1CCN2CCCC2C1
InChIInChI=1S/C31H38N4O7S/c1-18-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)43-25(18)26-32-12-15-41-26)17-23(21-9-5-6-10-22(21)40-4)42-20-11-14-33-13-7-8-19(33)16-20/h5-6,9-10,12,15,19-20,23,30,39H,7-8,11,13-14,16-17H2,1-4H3,(H,37,38)
InChIKeyQJXSZWSUDPKYMZ-UHFFFAOYSA-N
MW610.73 g/mol
LogP4.51
Rot. Bonds9

About 2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 146622910) has the molecular formula C31H38N4O7S and a molecular weight of 610.73 g/mol. Its IUPAC name is 2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID146622910
Molecular FormulaC31H38N4O7S
Molecular Weight610.73 g/mol
Exact Mass610.25
IUPAC Name2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1C(CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(=O)O)C1O)OC1CCN2CCCC2C1
InChIInChI=1S/C31H38N4O7S/c1-18-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)43-25(18)26-32-12-15-41-26)17-23(21-9-5-6-10-22(21)40-4)42-20-11-14-33-13-7-8-19(33)16-20/h5-6,9-10,12,15,19-20,23,30,39H,7-8,11,13-14,16-17H2,1-4H3,(H,37,38)
InChIKeyQJXSZWSUDPKYMZ-UHFFFAOYSA-N
XLogP4.51
TPSA128.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.73
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[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-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 146622910) is 2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccccc1C(CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(=O)O)C1O)OC1CCN2CCCC2C1.
What is the InChIKey of 2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is QJXSZWSUDPKYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O7S/c1-18-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)43-25(18)26-32-12-15-41-26)17-23(21-9-5-6-10-22(21)40-4)42-20-11-14-33-13-7-8-19(33)16-20/h5-6,9-10,12,15,19-20,23,30,39H,7-8,11,13-14,16-17H2,1-4H3,(H,37,38).
What are the key properties of 2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 610.73 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 146622910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).