6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C29H33N5O6S2 — CID 5198823

About 6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 5198823) has the molecular formula C29H33N5O6S2 and a molecular weight of 611.75 g/mol. Its IUPAC name is 6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 5198823
• Molecular Formula: C29H33N5O6S2
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.19
• IUPAC Name: 6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CN(C)C(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C29H33N5O6S2/c1-32(2)29(37)31-27(36)25-23-12-13-33(18-20-6-4-3-5-7-20)19-24(23)41-28(25)30-26(35)21-8-10-22(11-9-21)42(38,39)34-14-16-40-17-15-34/h3-11H,12-19H2,1-2H3,(H,30,35)(H,31,36,37)
• InChIKey: YPJIVZKFVYASEY-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 5198823) is 6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CN(C)C(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of 6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is YPJIVZKFVYASEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6S2/c1-32(2)29(37)31-27(36)25-23-12-13-33(18-20-6-4-3-5-7-20)19-24(23)41-28(25)30-26(35)21-8-10-22(11-9-21)42(38,39)34-14-16-40-17-15-34/h3-11H,12-19H2,1-2H3,(H,30,35)(H,31,36,37).

What are the key properties of 6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 611.75 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 5198823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).