3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C22H16ClFN2O6S2 — CID 118097987

IUPAC3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCC(C)(c1cccc(Cl)c1)S(=O)(=O)c1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
InChIInChI=1S/C22H16ClFN2O6S2/c1-22(2,11-4-3-5-12(23)8-11)34(31,32)13-6-7-14(24)16(9-13)26-19(27)17-15(25-21(26)30)10-33-18(17)20(28)29/h3-10H,1-2H3,(H,25,30)(H,28,29)
InChIKeyFGPGZVNWIGPVIE-UHFFFAOYSA-N
MW522.96 g/mol
LogP3.94
Rot. Bonds5

About 3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 118097987) has the molecular formula C22H16ClFN2O6S2 and a molecular weight of 522.96 g/mol. Its IUPAC name is 3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID118097987
Molecular FormulaC22H16ClFN2O6S2
Molecular Weight522.96 g/mol
Exact Mass522.01
IUPAC Name3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCC(C)(c1cccc(Cl)c1)S(=O)(=O)c1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
InChIInChI=1S/C22H16ClFN2O6S2/c1-22(2,11-4-3-5-12(23)8-11)34(31,32)13-6-7-14(24)16(9-13)26-19(27)17-15(25-21(26)30)10-33-18(17)20(28)29/h3-10H,1-2H3,(H,25,30)(H,28,29)
InChIKeyFGPGZVNWIGPVIE-UHFFFAOYSA-N
XLogP3.94
TPSA126.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 118097987) is 3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is CC(C)(c1cccc(Cl)c1)S(=O)(=O)c1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1.
What is the InChIKey of 3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is FGPGZVNWIGPVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O6S2/c1-22(2,11-4-3-5-12(23)8-11)34(31,32)13-6-7-14(24)16(9-13)26-19(27)17-15(25-21(26)30)10-33-18(17)20(28)29/h3-10H,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 522.96 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118097987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).