4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid

C14H12N2O4S — CID 28897471

IUPAC4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESO=C(O)CCCn1cnc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C14H12N2O4S/c17-11(18)4-1-5-16-8-15-13-12(14(16)19)9(7-21-13)10-3-2-6-20-10/h2-3,6-8H,1,4-5H2,(H,17,18)
InChIKeyVNAWGTXYUHROCA-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.58
Rot. Bonds5

About 4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid

4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (PubChem CID 28897471) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
PubChem CID28897471
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESO=C(O)CCCn1cnc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C14H12N2O4S/c17-11(18)4-1-5-16-8-15-13-12(14(16)19)9(7-21-13)10-3-2-6-20-10/h2-3,6-8H,1,4-5H2,(H,17,18)
InChIKeyVNAWGTXYUHROCA-UHFFFAOYSA-N
XLogP2.58
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2,2-dimethylpropanoic acid
CID 28898290
5-[[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-2-carboxylic acid
CID 28896327
2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
CID 39159325
4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897267
4-[5-(furan-2-yl)-4-oxo-2-pyridin-2-ylthieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896910
3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899915
N-[furan-2-yl(phenyl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 55452709
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide
CID 17477269
5-(3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-5-yl)pentanoic acid
CID 114203132
5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519

Frequently Asked Questions

What is the IUPAC name of 4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (CID 28897471) is 4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is O=C(O)CCCn1cnc2scc(-c3ccco3)c2c1=O.
What is the InChIKey of 4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The InChIKey is VNAWGTXYUHROCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-11(18)4-1-5-16-8-15-13-12(14(16)19)9(7-21-13)10-3-2-6-20-10/h2-3,6-8H,1,4-5H2,(H,17,18).
What are the key properties of 4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid has a molecular weight of 304.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 28897471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).