N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide

C29H26N4O3S2 — CID 121042370

About N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121042370) has the molecular formula C29H26N4O3S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 121042370
• Molecular Formula: C29H26N4O3S2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.14
• IUPAC Name: N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc4c(c3C#N)CCN(Cc3ccccc3)C4)c2)cc1
• InChI: InChI=1S/C29H26N4O3S2/c1-20-10-12-24(13-11-20)38(35,36)32-23-9-5-8-22(16-23)28(34)31-29-26(17-30)25-14-15-33(19-27(25)37-29)18-21-6-3-2-4-7-21/h2-13,16,32H,14-15,18-19H2,1H3,(H,31,34)
• InChIKey: TXMKZPXTJXXQFD-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide (CID 121042370) is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc4c(c3C#N)CCN(Cc3ccccc3)C4)c2)cc1.

What is the InChIKey of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is TXMKZPXTJXXQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S2/c1-20-10-12-24(13-11-20)38(35,36)32-23-9-5-8-22(16-23)28(34)31-29-26(17-30)25-14-15-33(19-27(25)37-29)18-21-6-3-2-4-7-21/h2-13,16,32H,14-15,18-19H2,1H3,(H,31,34).

What are the key properties of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide?

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 542.69 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121042370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).