ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate

C26H25N3O3S2 — CID 23944860

About ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate

ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate (PubChem CID 23944860) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
• PubChem CID: 23944860
• Molecular Formula: C26H25N3O3S2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.13
• IUPAC Name: ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
• SMILES: CCCc1ccc2c(N)c(C(=O)Nc3sc4c(c3C(=O)OCC)-c3ccccc3CC4)sc2n1
• InChI: InChI=1S/C26H25N3O3S2/c1-3-7-15-11-12-17-21(27)22(34-24(17)28-15)23(30)29-25-20(26(31)32-4-2)19-16-9-6-5-8-14(16)10-13-18(19)33-25/h5-6,8-9,11-12H,3-4,7,10,13,27H2,1-2H3,(H,29,30)
• InChIKey: CMHFHKBUCSYGAS-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate?

The IUPAC name of ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate (CID 23944860) is ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate.

What is the SMILES notation for ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate?

The canonical SMILES for ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate is CCCc1ccc2c(N)c(C(=O)Nc3sc4c(c3C(=O)OCC)-c3ccccc3CC4)sc2n1.

What is the InChIKey of ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate?

The InChIKey is CMHFHKBUCSYGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-3-7-15-11-12-17-21(27)22(34-24(17)28-15)23(30)29-25-20(26(31)32-4-2)19-16-9-6-5-8-14(16)10-13-18(19)33-25/h5-6,8-9,11-12H,3-4,7,10,13,27H2,1-2H3,(H,29,30).

What are the key properties of ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate?

ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate has a molecular weight of 491.64 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate is sourced from PubChem (CID 23944860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).