2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid

C17H16N2O4S — CID 28898786

IUPAC2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCCc1nc2scc(-c3cccc(OC)c3)c2c(=O)n1CC(=O)O
InChIInChI=1S/C17H16N2O4S/c1-3-13-18-16-15(17(22)19(13)8-14(20)21)12(9-24-16)10-5-4-6-11(7-10)23-2/h4-7,9H,3,8H2,1-2H3,(H,20,21)
InChIKeyACVJIYIKAFWSAJ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.78
Rot. Bonds5

About 2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid

2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 28898786) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID28898786
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCCc1nc2scc(-c3cccc(OC)c3)c2c(=O)n1CC(=O)O
InChIInChI=1S/C17H16N2O4S/c1-3-13-18-16-15(17(22)19(13)8-14(20)21)12(9-24-16)10-5-4-6-11(7-10)23-2/h4-7,9H,3,8H2,1-2H3,(H,20,21)
InChIKeyACVJIYIKAFWSAJ-UHFFFAOYSA-N
XLogP2.78
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(3-methoxyphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898919
3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900144
2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898789
2-[5-(3-methoxyphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158790
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898850
2-(4-oxo-2,5-diphenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898547
2-(4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898441
2-[4-(3-methoxyphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 16768004
4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896683
2-(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 2513473
3-(2-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900124

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 28898786) is 2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid is CCc1nc2scc(-c3cccc(OC)c3)c2c(=O)n1CC(=O)O.
What is the InChIKey of 2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is ACVJIYIKAFWSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-3-13-18-16-15(17(22)19(13)8-14(20)21)12(9-24-16)10-5-4-6-11(7-10)23-2/h4-7,9H,3,8H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 344.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 28898786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).