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

C24H21N3O3S2 — CID 23888938

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

ethyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate (PubChem CID 23888938) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
• PubChem CID: 23888938
• Molecular Formula: C24H21N3O3S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.10
• IUPAC Name: ethyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2sc3nc(C)ccc3c2N)sc2c1-c1ccccc1CC2
• InChI: InChI=1S/C24H21N3O3S2/c1-3-30-24(29)18-17-14-7-5-4-6-13(14)9-11-16(17)31-23(18)27-21(28)20-19(25)15-10-8-12(2)26-22(15)32-20/h4-8,10H,3,9,11,25H2,1-2H3,(H,27,28)
• InChIKey: SLJXGWWLIUBBIT-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	5.44
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-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate?

The IUPAC name of ethyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate (CID 23888938) is ethyl 2-[(3-amino-6-methylthieno[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-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate?

The canonical SMILES for ethyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate is CCOC(=O)c1c(NC(=O)c2sc3nc(C)ccc3c2N)sc2c1-c1ccccc1CC2.

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

The InChIKey is SLJXGWWLIUBBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-3-30-24(29)18-17-14-7-5-4-6-13(14)9-11-16(17)31-23(18)27-21(28)20-19(25)15-10-8-12(2)26-22(15)32-20/h4-8,10H,3,9,11,25H2,1-2H3,(H,27,28).

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

ethyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 5.44, 4 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-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate is sourced from PubChem (CID 23888938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).