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

C32H35N5O7S — CID 137451613

IUPAC2-[1-[2-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)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)OC1CCC(n2ccnc2)CC1
InChIInChI=1S/C32H35N5O7S/c1-19-25-28(38)37(32(2,3)30(39)40)31(41)36(29(25)45-26(19)27-34-14-16-43-27)17-24(22-7-5-6-8-23(22)42-4)44-21-11-9-20(10-12-21)35-15-13-33-18-35/h5-8,13-16,18,20-21,24H,9-12,17H2,1-4H3,(H,39,40)
InChIKeyZDPHLEKSFXACKG-UHFFFAOYSA-N
MW633.73 g/mol
LogP5.15
Rot. Bonds10

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

2-[1-[2-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 137451613) has the molecular formula C32H35N5O7S and a molecular weight of 633.73 g/mol. Its IUPAC name is 2-[1-[2-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)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-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID137451613
Molecular FormulaC32H35N5O7S
Molecular Weight633.73 g/mol
Exact Mass633.23
IUPAC Name2-[1-[2-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)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)OC1CCC(n2ccnc2)CC1
InChIInChI=1S/C32H35N5O7S/c1-19-25-28(38)37(32(2,3)30(39)40)31(41)36(29(25)45-26(19)27-34-14-16-43-27)17-24(22-7-5-6-8-23(22)42-4)44-21-11-9-20(10-12-21)35-15-13-33-18-35/h5-8,13-16,18,20-21,24H,9-12,17H2,1-4H3,(H,39,40)
InChIKeyZDPHLEKSFXACKG-UHFFFAOYSA-N
XLogP5.15
TPSA143.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[1-[2-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)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-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)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-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 137451613) is 2-[1-[2-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)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-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)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-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)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)OC1CCC(n2ccnc2)CC1.
What is the InChIKey of 2-[1-[2-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is ZDPHLEKSFXACKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7S/c1-19-25-28(38)37(32(2,3)30(39)40)31(41)36(29(25)45-26(19)27-34-14-16-43-27)17-24(22-7-5-6-8-23(22)42-4)44-21-11-9-20(10-12-21)35-15-13-33-18-35/h5-8,13-16,18,20-21,24H,9-12,17H2,1-4H3,(H,39,40).
What are the key properties of 2-[1-[2-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[2-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)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 633.73 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-imidazol-1-ylcyclohexyl)oxy-2-(2-methoxyphenyl)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 137451613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).