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

C21H16N2O5S2 — CID 58022181

IUPAC2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCC(c1ccccc1)S(=O)c1cccc(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
InChIInChI=1S/C21H16N2O5S2/c1-12(13-6-3-2-4-7-13)30(28)15-9-5-8-14(10-15)23-19(24)17-16(22-21(23)27)11-29-18(17)20(25)26/h2-12H,1H3,(H,22,27)(H,25,26)
InChIKeyRFPJEQDWHMCMJW-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.31
Rot. Bonds5

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

2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 58022181) has the molecular formula C21H16N2O5S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID58022181
Molecular FormulaC21H16N2O5S2
Molecular Weight440.50 g/mol
Exact Mass440.05
IUPAC Name2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCC(c1ccccc1)S(=O)c1cccc(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
InChIInChI=1S/C21H16N2O5S2/c1-12(13-6-3-2-4-7-13)30(28)15-9-5-8-14(10-15)23-19(24)17-16(22-21(23)27)11-29-18(17)20(25)26/h2-12H,1H3,(H,22,27)(H,25,26)
InChIKeyRFPJEQDWHMCMJW-UHFFFAOYSA-N
XLogP3.31
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098068
3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 16656822
3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58021963
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-[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-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065895
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-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098046
3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid
CID 134120184
3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097987

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 58022181) is 2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is CC(c1ccccc1)S(=O)c1cccc(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1.
What is the InChIKey of 2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is RFPJEQDWHMCMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S2/c1-12(13-6-3-2-4-7-13)30(28)15-9-5-8-14(10-15)23-19(24)17-16(22-21(23)27)11-29-18(17)20(25)26/h2-12H,1H3,(H,22,27)(H,25,26).
What are the key properties of 2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58022181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).