methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate

C24H27N3O3S — CID 42167640

About methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate

methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 42167640) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
• PubChem CID: 42167640
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1sc2nc(CN(C)C3CCCCC3)ccc2c1NC(=O)c1ccccc1
• InChI: InChI=1S/C24H27N3O3S/c1-27(18-11-7-4-8-12-18)15-17-13-14-19-20(21(24(29)30-2)31-23(19)25-17)26-22(28)16-9-5-3-6-10-16/h3,5-6,9-10,13-14,18H,4,7-8,11-12,15H2,1-2H3,(H,26,28)
• InChIKey: MLRZSESKGUZPIV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 42167640) is methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN(C)C3CCCCC3)ccc2c1NC(=O)c1ccccc1.

What is the InChIKey of methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?

The InChIKey is MLRZSESKGUZPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-27(18-11-7-4-8-12-18)15-17-13-14-19-20(21(24(29)30-2)31-23(19)25-17)26-22(28)16-9-5-3-6-10-16/h3,5-6,9-10,13-14,18H,4,7-8,11-12,15H2,1-2H3,(H,26,28).

What are the key properties of methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?

methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 42167640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).