ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C22H23ClN4O5S2 — CID 16924098

About ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 16924098) has the molecular formula C22H23ClN4O5S2 and a molecular weight of 523.04 g/mol. Its IUPAC name is ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 16924098
• Molecular Formula: C22H23ClN4O5S2
• Molecular Weight: 523.04 g/mol
• Exact Mass: 522.08
• IUPAC Name: ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)c2C#N)C1
• InChI: InChI=1S/C22H23ClN4O5S2/c1-2-32-22(29)26-11-9-16-17(12-24)21(33-19(16)13-26)25-20(28)18-4-3-10-27(18)34(30,31)15-7-5-14(23)6-8-15/h5-8,18H,2-4,9-11,13H2,1H3,(H,25,28)
• InChIKey: KITWUGVNXDDCFF-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.04
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 16924098) is ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)c2C#N)C1.

What is the InChIKey of ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is KITWUGVNXDDCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5S2/c1-2-32-22(29)26-11-9-16-17(12-24)21(33-19(16)13-26)25-20(28)18-4-3-10-27(18)34(30,31)15-7-5-14(23)6-8-15/h5-8,18H,2-4,9-11,13H2,1H3,(H,25,28).

What are the key properties of ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 523.04 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 16924098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).