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

C27H35BrN4O3S — CID 110193543

IUPAC6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate
SMILESC/C(=N\c1c(C(=O)O)sc2nc(-c3ccc(Br)cc3)cc(C)c12)N1CCCCC1.C1CCNCC1.O
InChIInChI=1S/C22H22BrN3O2S.C5H11N.H2O/c1-13-12-17(15-6-8-16(23)9-7-15)25-21-18(13)19(20(29-21)22(27)28)24-14(2)26-10-4-3-5-11-26;1-2-4-6-5-3-1;/h6-9,12H,3-5,10-11H2,1-2H3,(H,27,28);6H,1-5H2;1H2/b24-14+;;
InChIKeyQXBSKSOJAWUGFF-IXADMPAPSA-N
MW575.57 g/mol
LogP6.20
Rot. Bonds3

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

6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate (PubChem CID 110193543) has the molecular formula C27H35BrN4O3S and a molecular weight of 575.57 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate.

Molecular Properties

Compound Name6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate
PubChem CID110193543
Molecular FormulaC27H35BrN4O3S
Molecular Weight575.57 g/mol
Exact Mass574.16
IUPAC Name6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate
SMILESC/C(=N\c1c(C(=O)O)sc2nc(-c3ccc(Br)cc3)cc(C)c12)N1CCCCC1.C1CCNCC1.O
InChIInChI=1S/C22H22BrN3O2S.C5H11N.H2O/c1-13-12-17(15-6-8-16(23)9-7-15)25-21-18(13)19(20(29-21)22(27)28)24-14(2)26-10-4-3-5-11-26;1-2-4-6-5-3-1;/h6-9,12H,3-5,10-11H2,1-2H3,(H,27,28);6H,1-5H2;1H2/b24-14+;;
InChIKeyQXBSKSOJAWUGFF-IXADMPAPSA-N
XLogP6.20
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 56.20
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

6-(4-methoxyphenyl)-4-methyl-3-(1-morpholin-4-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
CID 10365087
morpholine;3-(1-morpholin-4-ylethylideneamino)-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 110193712
4-methyl-3-(1-morpholin-4-ylpropylideneamino)-6-phenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 10409250
6-methyl-3-(1-piperidin-1-ylethylideneamino)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylic acid
CID 10092352
4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine
CID 110193590
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-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide
CID 110193488
4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine
CID 110193592
13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione
CID 135482360
[3-amino-6-(4-bromophenyl)-4-methylthieno[2,3-b]pyridin-2-yl] carbamate
CID 23135000
[2-(4-bromophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 17386031
4-(4-fluorophenyl)-6-methyl-3-(propan-2-ylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
CID 110193583

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate?
The IUPAC name of 6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate (CID 110193543) is 6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate.
What is the SMILES notation for 6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate?
The canonical SMILES for 6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate is C/C(=N\c1c(C(=O)O)sc2nc(-c3ccc(Br)cc3)cc(C)c12)N1CCCCC1.C1CCNCC1.O.
What is the InChIKey of 6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate?
The InChIKey is QXBSKSOJAWUGFF-IXADMPAPSA-N. The full InChI is InChI=1S/C22H22BrN3O2S.C5H11N.H2O/c1-13-12-17(15-6-8-16(23)9-7-15)25-21-18(13)19(20(29-21)22(27)28)24-14(2)26-10-4-3-5-11-26;1-2-4-6-5-3-1;/h6-9,12H,3-5,10-11H2,1-2H3,(H,27,28);6H,1-5H2;1H2/b24-14+;;.
What are the key properties of 6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate?
6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate has a molecular weight of 575.57 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate is sourced from PubChem (CID 110193543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).