methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate

C25H20FNO3S — CID 58172939

IUPACmethyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(-c3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C25H20FNO3S/c1-15-3-8-21(26)18(11-15)13-19(28)12-16-4-6-17(7-5-16)20-9-10-27-22-14-23(25(29)30-2)31-24(20)22/h3-11,14H,12-13H2,1-2H3
InChIKeyDBTPISRFVGUEPD-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.55
Rot. Bonds6

About methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate

methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 58172939) has the molecular formula C25H20FNO3S and a molecular weight of 433.50 g/mol. Its IUPAC name is methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID58172939
Molecular FormulaC25H20FNO3S
Molecular Weight433.50 g/mol
Exact Mass433.11
IUPAC Namemethyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(-c3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C25H20FNO3S/c1-15-3-8-21(26)18(11-15)13-19(28)12-16-4-6-17(7-5-16)20-9-10-27-22-14-23(25(29)30-2)31-24(20)22/h3-11,14H,12-13H2,1-2H3
InChIKeyDBTPISRFVGUEPD-UHFFFAOYSA-N
XLogP5.55
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate with MolForge

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Related Compounds

1-(2-fluoro-5-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
CID 58267133
methyl 7-chlorothieno[3,2-b]pyridine-2-carboxylate
CID 59424429
methyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103773
1-(3,4-difluorophenyl)-3-(4-methylphenyl)propan-2-one
CID 82920094
1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one;methane
CID 162100397
1-(3,4-difluorophenyl)-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 114965782
methyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 80572029
1-(2-chloro-5-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
CID 58267145
1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272950
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate
CID 80571687
1-(2-fluoro-5-methylphenyl)-4-methylpentan-2-one
CID 149183535

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate (CID 58172939) is methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1cc2nccc(-c3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)c2s1.
What is the InChIKey of methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is DBTPISRFVGUEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO3S/c1-15-3-8-21(26)18(11-15)13-19(28)12-16-4-6-17(7-5-16)20-9-10-27-22-14-23(25(29)30-2)31-24(20)22/h3-11,14H,12-13H2,1-2H3.
What are the key properties of methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate?
methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 58172939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).