methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate

C23H18FNO4S2 — CID 165089930

IUPACmethyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1scc2c1C(=O)N(c1cc(SC(C)c3ccccc3)ccc1F)C(=O)C2
InChIInChI=1S/C23H18FNO4S2/c1-13(14-6-4-3-5-7-14)31-16-8-9-17(24)18(11-16)25-19(26)10-15-12-30-21(23(28)29-2)20(15)22(25)27/h3-9,11-13H,10H2,1-2H3
InChIKeyWNHGDMDWUKHZNC-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.26
Rot. Bonds5

About methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate

methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate (PubChem CID 165089930) has the molecular formula C23H18FNO4S2 and a molecular weight of 455.53 g/mol. Its IUPAC name is methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate
PubChem CID165089930
Molecular FormulaC23H18FNO4S2
Molecular Weight455.53 g/mol
Exact Mass455.07
IUPAC Namemethyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1scc2c1C(=O)N(c1cc(SC(C)c3ccccc3)ccc1F)C(=O)C2
InChIInChI=1S/C23H18FNO4S2/c1-13(14-6-4-3-5-7-14)31-16-8-9-17(24)18(11-16)25-19(26)10-15-12-30-21(23(28)29-2)20(15)22(25)27/h3-9,11-13H,10H2,1-2H3
InChIKeyWNHGDMDWUKHZNC-UHFFFAOYSA-N
XLogP5.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 165014370
5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 165029627
5-[2-fluoro-5-[1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 164952009
5-[2-fluoro-5-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 164985188
5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 165028289
5-[2-fluoro-5-[2-(2-fluorophenyl)-2-methylpropanoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 164976778
methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate
CID 165107837
5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 161059168
4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 164972064
5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 159678018
5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 159713209
5-[2-chloro-5-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 165064769

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate (CID 165089930) is methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate is COC(=O)c1scc2c1C(=O)N(c1cc(SC(C)c3ccccc3)ccc1F)C(=O)C2.
What is the InChIKey of methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate?
The InChIKey is WNHGDMDWUKHZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO4S2/c1-13(14-6-4-3-5-7-14)31-16-8-9-17(24)18(11-16)25-19(26)10-15-12-30-21(23(28)29-2)20(15)22(25)27/h3-9,11-13H,10H2,1-2H3.
What are the key properties of methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate?
methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 165089930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).