3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid

C26H22FNO6S — CID 18672024

IUPAC3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCCOC(=O)Cc1c(-c2ccc(OC)cc2)sc2c1c(=O)c(C(=O)O)cn2Cc1ccccc1F
InChIInChI=1S/C26H22FNO6S/c1-3-34-21(29)12-18-22-23(30)19(26(31)32)14-28(13-16-6-4-5-7-20(16)27)25(22)35-24(18)15-8-10-17(33-2)11-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,31,32)
InChIKeyDMMHFPRXLNZYQA-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.73
Rot. Bonds8

About 3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid

3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 18672024) has the molecular formula C26H22FNO6S and a molecular weight of 495.53 g/mol. Its IUPAC name is 3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID18672024
Molecular FormulaC26H22FNO6S
Molecular Weight495.53 g/mol
Exact Mass495.12
IUPAC Name3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCCOC(=O)Cc1c(-c2ccc(OC)cc2)sc2c1c(=O)c(C(=O)O)cn2Cc1ccccc1F
InChIInChI=1S/C26H22FNO6S/c1-3-34-21(29)12-18-22-23(30)19(26(31)32)14-28(13-16-6-4-5-7-20(16)27)25(22)35-24(18)15-8-10-17(33-2)11-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,31,32)
InChIKeyDMMHFPRXLNZYQA-UHFFFAOYSA-N
XLogP4.73
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid (CID 18672024) is 3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid is CCOC(=O)Cc1c(-c2ccc(OC)cc2)sc2c1c(=O)c(C(=O)O)cn2Cc1ccccc1F.
What is the InChIKey of 3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is DMMHFPRXLNZYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO6S/c1-3-34-21(29)12-18-22-23(30)19(26(31)32)14-28(13-16-6-4-5-7-20(16)27)25(22)35-24(18)15-8-10-17(33-2)11-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,31,32).
What are the key properties of 3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 495.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 18672024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).