ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C26H35N3O5S2 — CID 4183391

About ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4183391) has the molecular formula C26H35N3O5S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4183391
• Molecular Formula: C26H35N3O5S2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.20
• IUPAC Name: ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)OCC)C1
• InChI: InChI=1S/C26H35N3O5S2/c1-3-14-28-17-13-21-22(18-28)35-25(23(21)26(31)34-4-2)27-24(30)19-9-11-20(12-10-19)36(32,33)29-15-7-5-6-8-16-29/h9-12H,3-8,13-18H2,1-2H3,(H,27,30)
• InChIKey: ATRSYDTWRUVMIK-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4183391) is ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)OCC)C1.

What is the InChIKey of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is ATRSYDTWRUVMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S2/c1-3-14-28-17-13-21-22(18-28)35-25(23(21)26(31)34-4-2)27-24(30)19-9-11-20(12-10-19)36(32,33)29-15-7-5-6-8-16-29/h9-12H,3-8,13-18H2,1-2H3,(H,27,30).

What are the key properties of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 533.72 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4183391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).