2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

C21H14F2N2O3S2 — CID 90977164

IUPAC2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1sc2nc(SCC(=O)O)n(-c3cccc(F)c3)c(=O)c2c1-c1ccccc1F
InChIInChI=1S/C21H14F2N2O3S2/c1-11-17(14-7-2-3-8-15(14)23)18-19(30-11)24-21(29-10-16(26)27)25(20(18)28)13-6-4-5-12(22)9-13/h2-9H,10H2,1H3,(H,26,27)
InChIKeyJTQZHOKFZDJZMC-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.88
Rot. Bonds5

About 2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 90977164) has the molecular formula C21H14F2N2O3S2 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID90977164
Molecular FormulaC21H14F2N2O3S2
Molecular Weight444.48 g/mol
Exact Mass444.04
IUPAC Name2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1sc2nc(SCC(=O)O)n(-c3cccc(F)c3)c(=O)c2c1-c1ccccc1F
InChIInChI=1S/C21H14F2N2O3S2/c1-11-17(14-7-2-3-8-15(14)23)18-19(30-11)24-21(29-10-16(26)27)25(20(18)28)13-6-4-5-12(22)9-13/h2-9H,10H2,1H3,(H,26,27)
InChIKeyJTQZHOKFZDJZMC-UHFFFAOYSA-N
XLogP4.88
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4785869
2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium
CID 2460452
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913988
2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
CID 143238515
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913944
N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 40913981
2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 2382619
2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 91065348
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 166345753
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 24576575

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (CID 90977164) is 2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is Cc1sc2nc(SCC(=O)O)n(-c3cccc(F)c3)c(=O)c2c1-c1ccccc1F.
What is the InChIKey of 2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is JTQZHOKFZDJZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O3S2/c1-11-17(14-7-2-3-8-15(14)23)18-19(30-11)24-21(29-10-16(26)27)25(20(18)28)13-6-4-5-12(22)9-13/h2-9H,10H2,1H3,(H,26,27).
What are the key properties of 2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 444.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 90977164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).