2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid

C22H20N2O5S — CID 86302600

IUPAC2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid
SMILESCOc1ccccc1CCc1cn(CC(=O)O)c(=O)c2c(C)c(-c3ncco3)sc12
InChIInChI=1S/C22H20N2O5S/c1-13-18-20(30-19(13)21-23-9-10-29-21)15(11-24(22(18)27)12-17(25)26)8-7-14-5-3-4-6-16(14)28-2/h3-6,9-11H,7-8,12H2,1-2H3,(H,25,26)
InChIKeyXGEUWJHZTISNFD-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.90
Rot. Bonds7

About 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid

2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid (PubChem CID 86302600) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid
PubChem CID86302600
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid
SMILESCOc1ccccc1CCc1cn(CC(=O)O)c(=O)c2c(C)c(-c3ncco3)sc12
InChIInChI=1S/C22H20N2O5S/c1-13-18-20(30-19(13)21-23-9-10-29-21)15(11-24(22(18)27)12-17(25)26)8-7-14-5-3-4-6-16(14)28-2/h3-6,9-11H,7-8,12H2,1-2H3,(H,25,26)
InChIKeyXGEUWJHZTISNFD-UHFFFAOYSA-N
XLogP3.90
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid (CID 86302600) is 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid is COc1ccccc1CCc1cn(CC(=O)O)c(=O)c2c(C)c(-c3ncco3)sc12.
What is the InChIKey of 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid?
The InChIKey is XGEUWJHZTISNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-13-18-20(30-19(13)21-23-9-10-29-21)15(11-24(22(18)27)12-17(25)26)8-7-14-5-3-4-6-16(14)28-2/h3-6,9-11H,7-8,12H2,1-2H3,(H,25,26).
What are the key properties of 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid?
2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid has a molecular weight of 424.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid is sourced from PubChem (CID 86302600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).