ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate

C23H22BrN3O2S3 — CID 144839659

About ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate

ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 144839659) has the molecular formula C23H22BrN3O2S3 and a molecular weight of 548.55 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate
• PubChem CID: 144839659
• Molecular Formula: C23H22BrN3O2S3
• Molecular Weight: 548.55 g/mol
• Exact Mass: 547.01
• IUPAC Name: ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate
• SMILES: CCCCSc1sc2nc(-c3nccs3)c(C(=O)OCC)c(-c3ccc(Br)cc3)c2c1N
• InChI: InChI=1S/C23H22BrN3O2S3/c1-3-5-11-31-23-18(25)16-15(13-6-8-14(24)9-7-13)17(22(28)29-4-2)19(27-20(16)32-23)21-26-10-12-30-21/h6-10,12H,3-5,11,25H2,1-2H3
• InChIKey: JHKREDXJOVWDII-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate (CID 144839659) is ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate is CCCCSc1sc2nc(-c3nccs3)c(C(=O)OCC)c(-c3ccc(Br)cc3)c2c1N.

What is the InChIKey of ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate?

The InChIKey is JHKREDXJOVWDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O2S3/c1-3-5-11-31-23-18(25)16-15(13-6-8-14(24)9-7-13)17(22(28)29-4-2)19(27-20(16)32-23)21-26-10-12-30-21/h6-10,12H,3-5,11,25H2,1-2H3.

What are the key properties of ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate?

ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 548.55 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 144839659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).