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

C18H18N2O4S — CID 28900144

IUPAC3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCCc1nc2scc(-c3cccc(OC)c3)c2c(=O)n1CCC(=O)O
InChIInChI=1S/C18H18N2O4S/c1-3-14-19-17-16(18(23)20(14)8-7-15(21)22)13(10-25-17)11-5-4-6-12(9-11)24-2/h4-6,9-10H,3,7-8H2,1-2H3,(H,21,22)
InChIKeyJULGEDUUSNFAJU-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.17
Rot. Bonds6

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

3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 28900144) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID28900144
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCCc1nc2scc(-c3cccc(OC)c3)c2c(=O)n1CCC(=O)O
InChIInChI=1S/C18H18N2O4S/c1-3-14-19-17-16(18(23)20(14)8-7-15(21)22)13(10-25-17)11-5-4-6-12(9-11)24-2/h4-6,9-10H,3,7-8H2,1-2H3,(H,21,22)
InChIKeyJULGEDUUSNFAJU-UHFFFAOYSA-N
XLogP3.17
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898786
2-[5-(3-methoxyphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898919
3-(2-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900124
4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
2-[5-(3-methoxyphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158790
4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896683
2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 949424
2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898789
3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899852
3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899915
3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899857
2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824818

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 28900144) is 3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is CCc1nc2scc(-c3cccc(OC)c3)c2c(=O)n1CCC(=O)O.
What is the InChIKey of 3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is JULGEDUUSNFAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-14-19-17-16(18(23)20(14)8-7-15(21)22)13(10-25-17)11-5-4-6-12(9-11)24-2/h4-6,9-10H,3,7-8H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 358.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 28900144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).