methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C34H37N5O3S — CID 71495628

About methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 71495628) has the molecular formula C34H37N5O3S and a molecular weight of 595.77 g/mol. Its IUPAC name is methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 71495628
• Molecular Formula: C34H37N5O3S
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.26
• IUPAC Name: methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2cccnc2NC2CCN(Cc3ccccc3)CC2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C34H37N5O3S/c1-42-34(41)30-27-16-20-39(22-25-11-6-3-7-12-25)23-29(27)43-33(30)37-32(40)28-13-8-17-35-31(28)36-26-14-18-38(19-15-26)21-24-9-4-2-5-10-24/h2-13,17,26H,14-16,18-23H2,1H3,(H,35,36)(H,37,40)
• InChIKey: AFSJUNMFBWSZLS-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 71495628) is methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2cccnc2NC2CCN(Cc3ccccc3)CC2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is AFSJUNMFBWSZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O3S/c1-42-34(41)30-27-16-20-39(22-25-11-6-3-7-12-25)23-29(27)43-33(30)37-32(40)28-13-8-17-35-31(28)36-26-14-18-38(19-15-26)21-24-9-4-2-5-10-24/h2-13,17,26H,14-16,18-23H2,1H3,(H,35,36)(H,37,40).

What are the key properties of methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 595.77 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 71495628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).