2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C25H26FN3O8S — CID 129178654

IUPAC2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OCC#N)c1cc(F)ccc1OC
InChIInChI=1S/C25H26FN3O8S/c1-6-36-22(31)19-13(2)18-20(30)29(25(3,4)23(32)33)24(34)28(21(18)38-19)12-17(37-10-9-27)15-11-14(26)7-8-16(15)35-5/h7-8,11,17H,6,10,12H2,1-5H3,(H,32,33)/t17-/m0/s1
InChIKeyUDBJBCCJDCXDQB-KRWDZBQOSA-N
MW547.56 g/mol
LogP2.96
Rot. Bonds10

About 2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 129178654) has the molecular formula C25H26FN3O8S and a molecular weight of 547.56 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID129178654
Molecular FormulaC25H26FN3O8S
Molecular Weight547.56 g/mol
Exact Mass547.14
IUPAC Name2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OCC#N)c1cc(F)ccc1OC
InChIInChI=1S/C25H26FN3O8S/c1-6-36-22(31)19-13(2)18-20(30)29(25(3,4)23(32)33)24(34)28(21(18)38-19)12-17(37-10-9-27)15-11-14(26)7-8-16(15)35-5/h7-8,11,17H,6,10,12H2,1-5H3,(H,32,33)/t17-/m0/s1
InChIKeyUDBJBCCJDCXDQB-KRWDZBQOSA-N
XLogP2.96
TPSA149.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-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-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 129178654) is 2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OCC#N)c1cc(F)ccc1OC.
What is the InChIKey of 2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is UDBJBCCJDCXDQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26FN3O8S/c1-6-36-22(31)19-13(2)18-20(30)29(25(3,4)23(32)33)24(34)28(21(18)38-19)12-17(37-10-9-27)15-11-14(26)7-8-16(15)35-5/h7-8,11,17H,6,10,12H2,1-5H3,(H,32,33)/t17-/m0/s1.
What are the key properties of 2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 547.56 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 129178654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).