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

C27H23FN2O5S — CID 58172953

IUPAC3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)NCCC(=O)O)sc34)cc2)c1
InChIInChI=1S/C27H23FN2O5S/c1-16-2-7-21(28)18(12-16)14-19(31)13-17-3-5-20(6-4-17)35-23-8-10-29-22-15-24(36-26(22)23)27(34)30-11-9-25(32)33/h2-8,10,12,15H,9,11,13-14H2,1H3,(H,30,34)(H,32,33)
InChIKeyMHNPWSFFPKJCRG-UHFFFAOYSA-N
MW506.56 g/mol
LogP5.09
Rot. Bonds10

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

3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 58172953) has the molecular formula C27H23FN2O5S and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID58172953
Molecular FormulaC27H23FN2O5S
Molecular Weight506.56 g/mol
Exact Mass506.13
IUPAC Name3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)NCCC(=O)O)sc34)cc2)c1
InChIInChI=1S/C27H23FN2O5S/c1-16-2-7-21(28)18(12-16)14-19(31)13-17-3-5-20(6-4-17)35-23-8-10-29-22-15-24(36-26(22)23)27(34)30-11-9-25(32)33/h2-8,10,12,15H,9,11,13-14H2,1H3,(H,30,34)(H,32,33)
InChIKeyMHNPWSFFPKJCRG-UHFFFAOYSA-N
XLogP5.09
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid 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-[(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
Ethyl 4-[({7-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)amino]butanoate
CID 86290273
Methyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
CID 86290624

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid (CID 58172953) is 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)NCCC(=O)O)sc34)cc2)c1.
What is the InChIKey of 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is MHNPWSFFPKJCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O5S/c1-16-2-7-21(28)18(12-16)14-19(31)13-17-3-5-20(6-4-17)35-23-8-10-29-22-15-24(36-26(22)23)27(34)30-11-9-25(32)33/h2-8,10,12,15H,9,11,13-14H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 506.56 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58172953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).