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

C16H13FN2O3S — CID 28897211

IUPAC4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESO=C(O)CCCn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C16H13FN2O3S/c17-11-5-3-10(4-6-11)12-8-23-15-14(12)16(22)19(9-18-15)7-1-2-13(20)21/h3-6,8-9H,1-2,7H2,(H,20,21)
InChIKeyQONGQTYCKWMLRC-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.13
Rot. Bonds5

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

4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (PubChem CID 28897211) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
PubChem CID28897211
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESO=C(O)CCCn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C16H13FN2O3S/c17-11-5-3-10(4-6-11)12-8-23-15-14(12)16(22)19(9-18-15)7-1-2-13(20)21/h3-6,8-9H,1-2,7H2,(H,20,21)
InChIKeyQONGQTYCKWMLRC-UHFFFAOYSA-N
XLogP3.13
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (CID 28897211) is 4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is O=C(O)CCCn1cnc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The InChIKey is QONGQTYCKWMLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c17-11-5-3-10(4-6-11)12-8-23-15-14(12)16(22)19(9-18-15)7-1-2-13(20)21/h3-6,8-9H,1-2,7H2,(H,20,21).
What are the key properties of 4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid has a molecular weight of 332.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 28897211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).