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

C25H31N5O7S2 — CID 5171357

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

ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 5171357) has the molecular formula C25H31N5O7S2 and a molecular weight of 577.69 g/mol. Its IUPAC name is ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 5171357
• Molecular Formula: C25H31N5O7S2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.17
• IUPAC Name: ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)NC(N)=O)C1
• InChI: InChI=1S/C25H31N5O7S2/c1-2-37-25(34)29-14-11-18-19(15-29)38-23(20(18)22(32)28-24(26)33)27-21(31)16-7-9-17(10-8-16)39(35,36)30-12-5-3-4-6-13-30/h7-10H,2-6,11-15H2,1H3,(H,27,31)(H3,26,28,32,33)
• InChIKey: UCRFMLTXQHLRRS-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 168.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 5171357) is ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)NC(N)=O)C1.

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

The InChIKey is UCRFMLTXQHLRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O7S2/c1-2-37-25(34)29-14-11-18-19(15-29)38-23(20(18)22(32)28-24(26)33)27-21(31)16-7-9-17(10-8-16)39(35,36)30-12-5-3-4-6-13-30/h7-10H,2-6,11-15H2,1H3,(H,27,31)(H3,26,28,32,33).

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

ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 577.69 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 5171357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).