ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C26H27N3O4S2 — CID 23745636

About ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 23745636) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• PubChem CID: 23745636
• Molecular Formula: C26H27N3O4S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.14
• IUPAC Name: ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1sc2nc(CC(C)C)ccc2c1N
• InChI: InChI=1S/C26H27N3O4S2/c1-5-33-26(31)20-19(15-6-9-17(32-4)10-7-15)13-34-25(20)29-23(30)22-21(27)18-11-8-16(12-14(2)3)28-24(18)35-22/h6-11,13-14H,5,12,27H2,1-4H3,(H,29,30)
• InChIKey: CMFCFYCCQXILHU-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 23745636) is ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1sc2nc(CC(C)C)ccc2c1N.

What is the InChIKey of ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

The InChIKey is CMFCFYCCQXILHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-5-33-26(31)20-19(15-6-9-17(32-4)10-7-15)13-34-25(20)29-23(30)22-21(27)18-11-8-16(12-14(2)3)28-24(18)35-22/h6-11,13-14H,5,12,27H2,1-4H3,(H,29,30).

What are the key properties of ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 23745636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).