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

C22H20N2O5S — CID 118936052

IUPAC2-[7-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid
SMILESCOC(Cc1ccccc1)c1cn(CC(=O)O)c(=O)c2c(C)c(-c3ncco3)sc12
InChIInChI=1S/C22H20N2O5S/c1-13-18-20(30-19(13)21-23-8-9-29-21)15(11-24(22(18)27)12-17(25)26)16(28-2)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12H2,1-2H3,(H,25,26)
InChIKeyXJHGIQNQRKTTNY-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.04
Rot. Bonds7

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

2-[7-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid (PubChem CID 118936052) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[7-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid
PubChem CID118936052
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-[7-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid
SMILESCOC(Cc1ccccc1)c1cn(CC(=O)O)c(=O)c2c(C)c(-c3ncco3)sc12
InChIInChI=1S/C22H20N2O5S/c1-13-18-20(30-19(13)21-23-8-9-29-21)15(11-24(22(18)27)12-17(25)26)16(28-2)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12H2,1-2H3,(H,25,26)
InChIKeyXJHGIQNQRKTTNY-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate
CID 121286754
2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid
CID 172762942
2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid
CID 121286723
3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile
CID 121286743
2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid
CID 134420143
3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol
CID 144744437
2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide
CID 121449897
4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid
CID 159151195
1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclopropane-1-carboxylic acid
CID 159951394
6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione
CID 158698682
bis(2-[1-[(2R)-2-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid);2-[1-[(2R)-2-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 167616658
1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclopentane-1-carboxylic acid
CID 146271277

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[7-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid (CID 118936052) is 2-[7-(1-methoxy-2-phenylethyl)-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-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[7-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid is COC(Cc1ccccc1)c1cn(CC(=O)O)c(=O)c2c(C)c(-c3ncco3)sc12.
What is the InChIKey of 2-[7-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid?
The InChIKey is XJHGIQNQRKTTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-13-18-20(30-19(13)21-23-8-9-29-21)15(11-24(22(18)27)12-17(25)26)16(28-2)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12H2,1-2H3,(H,25,26).
What are the key properties of 2-[7-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid?
2-[7-(1-methoxy-2-phenylethyl)-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 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid is sourced from PubChem (CID 118936052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).