4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid

C25H21FN2O6S — CID 153179144

IUPAC4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
SMILESCOc1cc(CCC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)ccc1F
InChIInChI=1S/C25H21FN2O6S/c1-33-20-10-14(4-8-18(20)26)5-9-19(29)22-27-23(30)21-17(13-35-24(21)28-22)12-34-11-15-2-6-16(7-3-15)25(31)32/h2-4,6-8,10,13H,5,9,11-12H2,1H3,(H,31,32)(H,27,28,30)
InChIKeyWFUQUVDXDCEZNJ-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.36
Rot. Bonds10

About 4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid

4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid (PubChem CID 153179144) has the molecular formula C25H21FN2O6S and a molecular weight of 496.52 g/mol. Its IUPAC name is 4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
PubChem CID153179144
Molecular FormulaC25H21FN2O6S
Molecular Weight496.52 g/mol
Exact Mass496.11
IUPAC Name4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
SMILESCOc1cc(CCC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)ccc1F
InChIInChI=1S/C25H21FN2O6S/c1-33-20-10-14(4-8-18(20)26)5-9-19(29)22-27-23(30)21-17(13-35-24(21)28-22)12-34-11-15-2-6-16(7-3-15)25(31)32/h2-4,6-8,10,13H,5,9,11-12H2,1H3,(H,31,32)(H,27,28,30)
InChIKeyWFUQUVDXDCEZNJ-UHFFFAOYSA-N
XLogP4.36
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid (CID 153179144) is 4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid is COc1cc(CCC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)ccc1F.
What is the InChIKey of 4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid?
The InChIKey is WFUQUVDXDCEZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O6S/c1-33-20-10-14(4-8-18(20)26)5-9-19(29)22-27-23(30)21-17(13-35-24(21)28-22)12-34-11-15-2-6-16(7-3-15)25(31)32/h2-4,6-8,10,13H,5,9,11-12H2,1H3,(H,31,32)(H,27,28,30).
What are the key properties of 4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid?
4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid has a molecular weight of 496.52 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 153179144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).