3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C26H22F3N3O8S — CID 25099978

IUPAC3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCCOC(=O)N(C)CCOc1ccc(F)c(F)c1COc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
InChIInChI=1S/C26H22F3N3O8S/c1-3-38-26(37)31(2)8-9-39-19-7-6-16(28)21(29)14(19)11-40-13-4-5-15(27)18(10-13)32-23(33)20-17(30-25(32)36)12-41-22(20)24(34)35/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,30,36)(H,34,35)
InChIKeyARJUBYIYPFSHAC-UHFFFAOYSA-N
MW593.54 g/mol
LogP3.90
Rot. Bonds10

About 3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 25099978) has the molecular formula C26H22F3N3O8S and a molecular weight of 593.54 g/mol. Its IUPAC name is 3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID25099978
Molecular FormulaC26H22F3N3O8S
Molecular Weight593.54 g/mol
Exact Mass593.11
IUPAC Name3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCCOC(=O)N(C)CCOc1ccc(F)c(F)c1COc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
InChIInChI=1S/C26H22F3N3O8S/c1-3-38-26(37)31(2)8-9-39-19-7-6-16(28)21(29)14(19)11-40-13-4-5-15(27)18(10-13)32-23(33)20-17(30-25(32)36)12-41-22(20)24(34)35/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,30,36)(H,34,35)
InChIKeyARJUBYIYPFSHAC-UHFFFAOYSA-N
XLogP3.90
TPSA140.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 25099978) is 3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is CCOC(=O)N(C)CCOc1ccc(F)c(F)c1COc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1.
What is the InChIKey of 3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is ARJUBYIYPFSHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O8S/c1-3-38-26(37)31(2)8-9-39-19-7-6-16(28)21(29)14(19)11-40-13-4-5-15(27)18(10-13)32-23(33)20-17(30-25(32)36)12-41-22(20)24(34)35/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,30,36)(H,34,35).
What are the key properties of 3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 593.54 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 25099978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).