3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid

C16H16N2O4S — CID 28899915

IUPAC3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCC(C)c1nc2scc(-c3ccco3)c2c(=O)n1CCC(=O)O
InChIInChI=1S/C16H16N2O4S/c1-9(2)14-17-15-13(16(21)18(14)6-5-12(19)20)10(8-23-15)11-4-3-7-22-11/h3-4,7-9H,5-6H2,1-2H3,(H,19,20)
InChIKeyGUOTXKLPGFCBQW-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.32
Rot. Bonds5

About 3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid

3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 28899915) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID28899915
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCC(C)c1nc2scc(-c3ccco3)c2c(=O)n1CCC(=O)O
InChIInChI=1S/C16H16N2O4S/c1-9(2)14-17-15-13(16(21)18(14)6-5-12(19)20)10(8-23-15)11-4-3-7-22-11/h3-4,7-9H,5-6H2,1-2H3,(H,19,20)
InChIKeyGUOTXKLPGFCBQW-UHFFFAOYSA-N
XLogP3.32
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158810
3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899857
3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899852
2-(4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898441
4-[5-(furan-2-yl)-4-oxo-2-pyridin-2-ylthieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896910
4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897471
2-(4-oxo-2-propan-2-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898499
3-amino-5-(furan-2-yl)-2-methylthieno[2,3-d]pyrimidin-4-one
CID 512191
5-(furan-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2386969
N-[5-(furan-2-yl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 512199
3-(2-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900124
N-tert-butyl-2-[3-ethyl-5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 17430622

Frequently Asked Questions

What is the IUPAC name of 3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 28899915) is 3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid is CC(C)c1nc2scc(-c3ccco3)c2c(=O)n1CCC(=O)O.
What is the InChIKey of 3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is GUOTXKLPGFCBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-9(2)14-17-15-13(16(21)18(14)6-5-12(19)20)10(8-23-15)11-4-3-7-22-11/h3-4,7-9H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 332.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 28899915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).