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

C23H19FN2O7S2 — CID 118097934

IUPAC3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1ccccc1C(C)(C)S(=O)(=O)c1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
InChIInChI=1S/C23H19FN2O7S2/c1-23(2,13-6-4-5-7-17(13)33-3)35(31,32)12-8-9-14(24)16(10-12)26-20(27)18-15(25-22(26)30)11-34-19(18)21(28)29/h4-11H,1-3H3,(H,25,30)(H,28,29)
InChIKeyFLXZQTREWNRUOJ-UHFFFAOYSA-N
MW518.54 g/mol
LogP3.30
Rot. Bonds6

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

3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 118097934) has the molecular formula C23H19FN2O7S2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID118097934
Molecular FormulaC23H19FN2O7S2
Molecular Weight518.54 g/mol
Exact Mass518.06
IUPAC Name3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1ccccc1C(C)(C)S(=O)(=O)c1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
InChIInChI=1S/C23H19FN2O7S2/c1-23(2,13-6-4-5-7-17(13)33-3)35(31,32)12-8-9-14(24)16(10-12)26-20(27)18-15(25-22(26)30)11-34-19(18)21(28)29/h4-11H,1-3H3,(H,25,30)(H,28,29)
InChIKeyFLXZQTREWNRUOJ-UHFFFAOYSA-N
XLogP3.30
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 118097934) is 3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COc1ccccc1C(C)(C)S(=O)(=O)c1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1.
What is the InChIKey of 3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is FLXZQTREWNRUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O7S2/c1-23(2,13-6-4-5-7-17(13)33-3)35(31,32)12-8-9-14(24)16(10-12)26-20(27)18-15(25-22(26)30)11-34-19(18)21(28)29/h4-11H,1-3H3,(H,25,30)(H,28,29).
What are the key properties of 3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 518.54 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118097934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).