3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C21H14ClFN2O5S — CID 118098046

IUPAC3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1scc2[nH]c(=O)n(-c3cc(OCCc4ccccc4F)ccc3Cl)c(=O)c12
InChIInChI=1S/C21H14ClFN2O5S/c22-13-6-5-12(30-8-7-11-3-1-2-4-14(11)23)9-16(13)25-19(26)17-15(24-21(25)29)10-31-18(17)20(27)28/h1-6,9-10H,7-8H2,(H,24,29)(H,27,28)
InChIKeyMKJWIMRNXKHUPM-UHFFFAOYSA-N
MW460.87 g/mol
LogP3.85
Rot. Bonds6

About 3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 118098046) has the molecular formula C21H14ClFN2O5S and a molecular weight of 460.87 g/mol. Its IUPAC name is 3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID118098046
Molecular FormulaC21H14ClFN2O5S
Molecular Weight460.87 g/mol
Exact Mass460.03
IUPAC Name3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1scc2[nH]c(=O)n(-c3cc(OCCc4ccccc4F)ccc3Cl)c(=O)c12
InChIInChI=1S/C21H14ClFN2O5S/c22-13-6-5-12(30-8-7-11-3-1-2-4-14(11)23)9-16(13)25-19(26)17-15(24-21(25)29)10-31-18(17)20(27)28/h1-6,9-10H,7-8H2,(H,24,29)(H,27,28)
InChIKeyMKJWIMRNXKHUPM-UHFFFAOYSA-N
XLogP3.85
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-chloro-5-[2-(2-chlorophenyl)propan-2-yloxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098099
3-[2-chloro-5-[1-[2-(2-hydroxyethoxy)phenyl]ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097959
3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098097
3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58022083
3-[2-chloro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yloxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097969
methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate
CID 58022311
3-[5-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 25102247
3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 175340563
3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065895
3-[2-fluoro-5-(indol-1-ylmethyl)-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 175340542
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
3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065670

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 118098046) is 3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is O=C(O)c1scc2[nH]c(=O)n(-c3cc(OCCc4ccccc4F)ccc3Cl)c(=O)c12.
What is the InChIKey of 3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is MKJWIMRNXKHUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O5S/c22-13-6-5-12(30-8-7-11-3-1-2-4-14(11)23)9-16(13)25-19(26)17-15(24-21(25)29)10-31-18(17)20(27)28/h1-6,9-10H,7-8H2,(H,24,29)(H,27,28).
What are the key properties of 3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 460.87 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118098046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).