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

C26H21FN2O5S — CID 58172936

IUPAC2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)NCC(=O)O)sc34)cc2)c1
InChIInChI=1S/C26H21FN2O5S/c1-15-2-7-20(27)17(10-15)12-18(30)11-16-3-5-19(6-4-16)34-22-8-9-28-21-13-23(35-25(21)22)26(33)29-14-24(31)32/h2-10,13H,11-12,14H2,1H3,(H,29,33)(H,31,32)
InChIKeyZMONJCMVNRFQPV-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.70
Rot. Bonds9

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

2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 58172936) has the molecular formula C26H21FN2O5S and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
PubChem CID58172936
Molecular FormulaC26H21FN2O5S
Molecular Weight492.53 g/mol
Exact Mass492.12
IUPAC Name2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)NCC(=O)O)sc34)cc2)c1
InChIInChI=1S/C26H21FN2O5S/c1-15-2-7-20(27)17(10-15)12-18(30)11-16-3-5-19(6-4-16)34-22-8-9-28-21-13-23(35-25(21)22)26(33)29-14-24(31)32/h2-10,13H,11-12,14H2,1H3,(H,29,33)(H,31,32)
InChIKeyZMONJCMVNRFQPV-UHFFFAOYSA-N
XLogP4.70
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic 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
Thieno[3,2-b]pyridine-based inhibitor, 6e
CID 24901702
N-(4-(2-(3-acetylphenyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 44564669
Propan-2-yl 6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1-benzothiophene-2-carboxylate
CID 132022546
Propyl 3-methyl-6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1-benzothiophene-2-carboxylate
CID 132022547
Ethyl 6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1-benzothiophene-2-carboxylate
CID 132022549
Ethyl 3-ethyl-6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1-benzothiophene-2-carboxylate
CID 132022571
Methyl 3-methyl-6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1-benzothiophene-2-carboxylate
CID 132022578
Ethyl 3-methyl-6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1-benzothiophene-2-carboxylate
CID 132022591

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid (CID 58172936) is 2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)NCC(=O)O)sc34)cc2)c1.
What is the InChIKey of 2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is ZMONJCMVNRFQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5S/c1-15-2-7-20(27)17(10-15)12-18(30)11-16-3-5-19(6-4-16)34-22-8-9-28-21-13-23(35-25(21)22)26(33)29-14-24(31)32/h2-10,13H,11-12,14H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid?
2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 492.53 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 58172936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).