6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C33H34N4O4S2 — CID 43951631

About 6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 43951631) has the molecular formula C33H34N4O4S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 43951631
• Molecular Formula: C33H34N4O4S2
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.20
• IUPAC Name: 6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C33H34N4O4S2/c1-35(2)33(39)30-28-17-18-36(20-23-8-4-3-5-9-23)22-29(28)42-32(30)34-31(38)25-12-14-27(15-13-25)43(40,41)37-19-16-24-10-6-7-11-26(24)21-37/h3-15H,16-22H2,1-2H3,(H,34,38)
• InChIKey: MFBPQLYGWQMUOC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 43951631) is 6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CN(C)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of 6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is MFBPQLYGWQMUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4S2/c1-35(2)33(39)30-28-17-18-36(20-23-8-4-3-5-9-23)22-29(28)42-32(30)34-31(38)25-12-14-27(15-13-25)43(40,41)37-19-16-24-10-6-7-11-26(24)21-37/h3-15H,16-22H2,1-2H3,(H,34,38).

What are the key properties of 6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 614.79 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 43951631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).