propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C24H23N3O3S2 — CID 23803913

About propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 23803913) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 23803913
• Molecular Formula: C24H23N3O3S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.12
• IUPAC Name: propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: Cc1ccc(-c2csc(NC(=O)c3sc4nc(C)ccc4c3N)c2C(=O)OC(C)C)cc1
• InChI: InChI=1S/C24H23N3O3S2/c1-12(2)30-24(29)18-17(15-8-5-13(3)6-9-15)11-31-23(18)27-21(28)20-19(25)16-10-7-14(4)26-22(16)32-20/h5-12H,25H2,1-4H3,(H,27,28)
• InChIKey: VONLMDBVFXEGPK-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	6.04
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 propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 23803913) is propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is Cc1ccc(-c2csc(NC(=O)c3sc4nc(C)ccc4c3N)c2C(=O)OC(C)C)cc1.

What is the InChIKey of propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is VONLMDBVFXEGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-12(2)30-24(29)18-17(15-8-5-13(3)6-9-15)11-31-23(18)27-21(28)20-19(25)16-10-7-14(4)26-22(16)32-20/h5-12H,25H2,1-4H3,(H,27,28).

What are the key properties of propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 23803913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).