4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid

C25H22FN3O3S — CID 10004597

IUPAC4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
SMILESC/C(=N\c1c(C(=O)O)sc2nc(-c3ccco3)cc(-c3ccc(F)cc3)c12)N1CCCCC1
InChIInChI=1S/C25H22FN3O3S/c1-15(29-11-3-2-4-12-29)27-22-21-18(16-7-9-17(26)10-8-16)14-19(20-6-5-13-32-20)28-24(21)33-23(22)25(30)31/h5-10,13-14H,2-4,11-12H2,1H3,(H,30,31)/b27-15+
InChIKeyHRWNBWMTKGCOGC-JFLMPSFJSA-N
MW463.53 g/mol
LogP6.60
Rot. Bonds4

About 4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid

4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 10004597) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID10004597
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
SMILESC/C(=N\c1c(C(=O)O)sc2nc(-c3ccco3)cc(-c3ccc(F)cc3)c12)N1CCCCC1
InChIInChI=1S/C25H22FN3O3S/c1-15(29-11-3-2-4-12-29)27-22-21-18(16-7-9-17(26)10-8-16)14-19(20-6-5-13-32-20)28-24(21)33-23(22)25(30)31/h5-10,13-14H,2-4,11-12H2,1H3,(H,30,31)/b27-15+
InChIKeyHRWNBWMTKGCOGC-JFLMPSFJSA-N
XLogP6.60
TPSA78.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

morpholine;3-(1-morpholin-4-ylethylideneamino)-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 110193712
4-(4-fluorophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid
CID 11743899
N-[4-(4-chlorophenyl)-6-(furan-2-yl)-2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]acetamide
CID 11754873
4-(4-fluorophenyl)-6-methyl-3-(propan-2-ylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
CID 110193583
6-methyl-3-(1-piperidin-1-ylethylideneamino)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylic acid
CID 10092352
4-(4-fluorophenyl)-3-(1-morpholin-4-ylethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;morpholine
CID 110193572
6-(4-methoxyphenyl)-4-methyl-3-(1-morpholin-4-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
CID 10365087
3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide
CID 1261605
4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid
CID 10413634
4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 110193577
3-amino-4-(4-chlorophenyl)-6-(furan-2-yl)thieno[2,3-b]pyridine-2-carbohydrazide
CID 14510431
[2-amino-6-(furan-2-yl)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 11173320

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid (CID 10004597) is 4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid is C/C(=N\c1c(C(=O)O)sc2nc(-c3ccco3)cc(-c3ccc(F)cc3)c12)N1CCCCC1.
What is the InChIKey of 4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is HRWNBWMTKGCOGC-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-15(29-11-3-2-4-12-29)27-22-21-18(16-7-9-17(26)10-8-16)14-19(20-6-5-13-32-20)28-24(21)33-23(22)25(30)31/h5-10,13-14H,2-4,11-12H2,1H3,(H,30,31)/b27-15+.
What are the key properties of 4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid?
4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 463.53 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 10004597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).