propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate

C24H26BrN3O2S — CID 10028926

IUPACpropan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCc1cc(-c2ccc(Br)cc2)c2c(/N=C/N3CCCCC3)c(C(=O)OC(C)C)sc2n1
InChIInChI=1S/C24H26BrN3O2S/c1-15(2)30-24(29)22-21(26-14-28-11-5-4-6-12-28)20-19(13-16(3)27-23(20)31-22)17-7-9-18(25)10-8-17/h7-10,13-15H,4-6,11-12H2,1-3H3/b26-14+
InChIKeyUTXMRPSAINWMDZ-VULFUBBASA-N
MW500.46 g/mol
LogP6.75
Rot. Bonds5

About propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate

propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 10028926) has the molecular formula C24H26BrN3O2S and a molecular weight of 500.46 g/mol. Its IUPAC name is propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID10028926
Molecular FormulaC24H26BrN3O2S
Molecular Weight500.46 g/mol
Exact Mass499.09
IUPAC Namepropan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCc1cc(-c2ccc(Br)cc2)c2c(/N=C/N3CCCCC3)c(C(=O)OC(C)C)sc2n1
InChIInChI=1S/C24H26BrN3O2S/c1-15(2)30-24(29)22-21(26-14-28-11-5-4-6-12-28)20-19(13-16(3)27-23(20)31-22)17-7-9-18(25)10-8-17/h7-10,13-15H,4-6,11-12H2,1-3H3/b26-14+
InChIKeyUTXMRPSAINWMDZ-VULFUBBASA-N
XLogP6.75
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 56.75
H-Bond Donors ≤ 50
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-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine
CID 110193590
4-(4-bromophenyl)-N,N-diethyl-6-methyl-3-(morpholin-4-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxamide
CID 110193624
propan-2-yl 4-methyl-3-(morpholin-4-ylmethylideneamino)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 10342251
3-amino-4-(4-bromophenyl)-N,N-diethyl-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 14510427
4-(4-fluorophenyl)-6-methyl-3-(propan-2-ylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
CID 110193583
4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
CID 10411997
6-methyl-3-(1-piperidin-1-ylethylideneamino)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylic acid
CID 10092352
propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate
CID 23774793
11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one
CID 135454104
4-(4-fluorophenyl)-3-(piperidin-1-ylmethylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid;piperidine
CID 110193592
6-(4-bromophenyl)-4-methyl-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine;hydrate
CID 110193543
12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione
CID 135535270

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate (CID 10028926) is propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate is Cc1cc(-c2ccc(Br)cc2)c2c(/N=C/N3CCCCC3)c(C(=O)OC(C)C)sc2n1.
What is the InChIKey of propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is UTXMRPSAINWMDZ-VULFUBBASA-N. The full InChI is InChI=1S/C24H26BrN3O2S/c1-15(2)30-24(29)22-21(26-14-28-11-5-4-6-12-28)20-19(13-16(3)27-23(20)31-22)17-7-9-18(25)10-8-17/h7-10,13-15H,4-6,11-12H2,1-3H3/b26-14+.
What are the key properties of propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate?
propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 500.46 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 10028926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).