methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate

C24H23N3O3S2 — CID 23745635

About methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate

methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 23745635) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 23745635
• Molecular Formula: C24H23N3O3S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.12
• IUPAC Name: methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1sc2nc(CC(C)C)ccc2c1N
• InChI: InChI=1S/C24H23N3O3S2/c1-13(2)11-15-9-10-16-19(25)20(32-22(16)26-15)21(28)27-23-18(24(29)30-3)17(12-31-23)14-7-5-4-6-8-14/h4-10,12-13H,11,25H2,1-3H3,(H,27,28)
• InChIKey: CMEYAWWPASKSRW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.84
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 methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate (CID 23745635) is methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1sc2nc(CC(C)C)ccc2c1N.

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

The InChIKey is CMEYAWWPASKSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-13(2)11-15-9-10-16-19(25)20(32-22(16)26-15)21(28)27-23-18(24(29)30-3)17(12-31-23)14-7-5-4-6-8-14/h4-10,12-13H,11,25H2,1-3H3,(H,27,28).

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

methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 23745635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).