4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine

C26H31ClN4O2S — CID 110193590

IUPAC4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine
SMILESC1CCNCC1.Cc1cc(-c2ccc(Cl)cc2)c2c(/N=C/N3CCCCC3)c(C(=O)O)sc2n1
InChIInChI=1S/C21H20ClN3O2S.C5H11N/c1-13-11-16(14-5-7-15(22)8-6-14)17-18(19(21(26)27)28-20(17)24-13)23-12-25-9-3-2-4-10-25;1-2-4-6-5-3-1/h5-8,11-12H,2-4,9-10H2,1H3,(H,26,27);6H,1-5H2/b23-12+;
InChIKeyGWUJIZHHKLMRAU-RRHSQXQGSA-N
MW499.08 g/mol
LogP6.53
Rot. Bonds4

About 4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine

4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine (PubChem CID 110193590) has the molecular formula C26H31ClN4O2S and a molecular weight of 499.08 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine
PubChem CID110193590
Molecular FormulaC26H31ClN4O2S
Molecular Weight499.08 g/mol
Exact Mass498.19
IUPAC Name4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine
SMILESC1CCNCC1.Cc1cc(-c2ccc(Cl)cc2)c2c(/N=C/N3CCCCC3)c(C(=O)O)sc2n1
InChIInChI=1S/C21H20ClN3O2S.C5H11N/c1-13-11-16(14-5-7-15(22)8-6-14)17-18(19(21(26)27)28-20(17)24-13)23-12-25-9-3-2-4-10-25;1-2-4-6-5-3-1/h5-8,11-12H,2-4,9-10H2,1H3,(H,26,27);6H,1-5H2/b23-12+;
InChIKeyGWUJIZHHKLMRAU-RRHSQXQGSA-N
XLogP6.53
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 56.53
H-Bond Donors ≤ 52
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

propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
CID 10028926
4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine
CID 110193592
4-(4-fluorophenyl)-6-methyl-3-(propan-2-ylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
CID 110193583
4-(4-bromophenyl)-N,N-diethyl-6-methyl-3-(morpholin-4-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxamide
CID 110193624
6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate
CID 110193543
6-methyl-3-(1-piperidin-1-ylethylideneamino)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylic acid
CID 10092352
3-amino-4-(4-chlorophenyl)-6-methylthieno[2,3-b]pyridine-2-carbohydrazide
CID 10640367
[3-amino-4-(4-chlorophenyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone
CID 144756244
13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid
CID 110193555
13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid;dihydrate
CID 110193554
morpholine;3-(1-morpholin-4-ylethylideneamino)-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 110193712
3-amino-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269266

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine?
The IUPAC name of 4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine (CID 110193590) is 4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine.
What is the SMILES notation for 4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine?
The canonical SMILES for 4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine is C1CCNCC1.Cc1cc(-c2ccc(Cl)cc2)c2c(/N=C/N3CCCCC3)c(C(=O)O)sc2n1.
What is the InChIKey of 4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine?
The InChIKey is GWUJIZHHKLMRAU-RRHSQXQGSA-N. The full InChI is InChI=1S/C21H20ClN3O2S.C5H11N/c1-13-11-16(14-5-7-15(22)8-6-14)17-18(19(21(26)27)28-20(17)24-13)23-12-25-9-3-2-4-10-25;1-2-4-6-5-3-1/h5-8,11-12H,2-4,9-10H2,1H3,(H,26,27);6H,1-5H2/b23-12+;.
What are the key properties of 4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine?
4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine has a molecular weight of 499.08 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine is sourced from PubChem (CID 110193590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).