4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine

C29H35FN4O2S — CID 110193592

IUPAC4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine
SMILESC1CCNCC1.O=C(O)c1sc2nc3c(c(-c4ccc(F)cc4)c2c1/N=C/N1CCCCC1)CCCC3
InChIInChI=1S/C24H24FN3O2S.C5H11N/c25-16-10-8-15(9-11-16)19-17-6-2-3-7-18(17)27-23-20(19)21(22(31-23)24(29)30)26-14-28-12-4-1-5-13-28;1-2-4-6-5-3-1/h8-11,14H,1-7,12-13H2,(H,29,30);6H,1-5H2/b26-14+;
InChIKeyQPZHQLZDPUPWMM-BCUBJXSGSA-N
MW522.69 g/mol
LogP6.59
Rot. Bonds4

About 4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine

4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine (PubChem CID 110193592) has the molecular formula C29H35FN4O2S and a molecular weight of 522.69 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine
PubChem CID110193592
Molecular FormulaC29H35FN4O2S
Molecular Weight522.69 g/mol
Exact Mass522.25
IUPAC Name4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine
SMILESC1CCNCC1.O=C(O)c1sc2nc3c(c(-c4ccc(F)cc4)c2c1/N=C/N1CCCCC1)CCCC3
InChIInChI=1S/C24H24FN3O2S.C5H11N/c25-16-10-8-15(9-11-16)19-17-6-2-3-7-18(17)27-23-20(19)21(22(31-23)24(29)30)26-14-28-12-4-1-5-13-28;1-2-4-6-5-3-1/h8-11,14H,1-7,12-13H2,(H,29,30);6H,1-5H2/b26-14+;
InChIKeyQPZHQLZDPUPWMM-BCUBJXSGSA-N
XLogP6.59
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 56.59
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

4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 110193577
4-(4-fluorophenyl)-3-(1-morpholin-4-ylethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;morpholine
CID 110193572
4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine
CID 110193590
3-amino-4-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 10338484
6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate
CID 110193543
3-amino-4-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1315700
6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
CID 178081700
6-amino-8-thiophen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxylic acid
CID 178081756
ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 1390732
4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
CID 10004597
2-(4-fluorophenyl)-4-piperazin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 139665129
propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
CID 10028926

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine?
The IUPAC name of 4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine (CID 110193592) is 4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine?
The canonical SMILES for 4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine is C1CCNCC1.O=C(O)c1sc2nc3c(c(-c4ccc(F)cc4)c2c1/N=C/N1CCCCC1)CCCC3.
What is the InChIKey of 4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine?
The InChIKey is QPZHQLZDPUPWMM-BCUBJXSGSA-N. The full InChI is InChI=1S/C24H24FN3O2S.C5H11N/c25-16-10-8-15(9-11-16)19-17-6-2-3-7-18(17)27-23-20(19)21(22(31-23)24(29)30)26-14-28-12-4-1-5-13-28;1-2-4-6-5-3-1/h8-11,14H,1-7,12-13H2,(H,29,30);6H,1-5H2/b26-14+;.
What are the key properties of 4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine?
4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine has a molecular weight of 522.69 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine is sourced from PubChem (CID 110193592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).