methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate

C28H25FN2O5S — CID 58172941

IUPACmethyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C28H25FN2O5S/c1-17-3-8-22(29)19(13-17)15-20(32)14-18-4-6-21(7-5-18)36-24-9-11-30-23-16-25(37-27(23)24)28(34)31-12-10-26(33)35-2/h3-9,11,13,16H,10,12,14-15H2,1-2H3,(H,31,34)
InChIKeyLOOHCEZHGUQLGK-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.18
Rot. Bonds10

About methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate

methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate (PubChem CID 58172941) has the molecular formula C28H25FN2O5S and a molecular weight of 520.58 g/mol. Its IUPAC name is methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
PubChem CID58172941
Molecular FormulaC28H25FN2O5S
Molecular Weight520.58 g/mol
Exact Mass520.15
IUPAC Namemethyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C28H25FN2O5S/c1-17-3-8-22(29)19(13-17)15-20(32)14-18-4-6-21(7-5-18)36-24-9-11-30-23-16-25(37-27(23)24)28(34)31-12-10-26(33)35-2/h3-9,11,13,16H,10,12,14-15H2,1-2H3,(H,31,34)
InChIKeyLOOHCEZHGUQLGK-UHFFFAOYSA-N
XLogP5.18
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

Thieno[3,2-b]pyridine-based inhibitor, 8a
CID 11518616
Thieno[3,2-b]pyridine-based inhibitor, 8d
CID 11533908
Thieno[3,2-b]pyridine-based inhibitor, 8b
CID 11540508
1-(4-(2-(Dimethylcarbamoyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11540724
3-(3-Fluoro-4-{[2-(pyrrolidin-1-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11671030
Thieno[3,2-b]pyridine-based inhibitor, 6e
CID 24901702
3-(3-Fluoro-4-{[2-(morpholin-4-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11599241
3-[3-Fluoro-4-({2-[(4-methylpiperazin-1-yl)carbonyl]thieno[3,2-b]pyridin-7-yl}oxy)phenyl]-1-(2-phenylacetyl)thiourea
CID 24901703
N-(4-(2-(3-acetylphenyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 44564669
N1-(3-fluoro-4-(2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-N3-phenylmalonamide
CID 45488051
(R)-N1-(4-(2-(3-(dimethylamino)pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-N3-phenylmalonamide
CID 45488073
Propan-2-yl 6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1-benzothiophene-2-carboxylate
CID 132022546

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate (CID 58172941) is methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)c2s1.
What is the InChIKey of methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is LOOHCEZHGUQLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5S/c1-17-3-8-22(29)19(13-17)15-20(32)14-18-4-6-21(7-5-18)36-24-9-11-30-23-16-25(37-27(23)24)28(34)31-12-10-26(33)35-2/h3-9,11,13,16H,10,12,14-15H2,1-2H3,(H,31,34).
What are the key properties of methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 520.58 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 58172941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).