ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C21H23N3O5S2 — CID 41147973

About ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 41147973) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 41147973
• Molecular Formula: C21H23N3O5S2
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.11
• IUPAC Name: ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)C(C)C)c3)c2C#N)C1
• InChI: InChI=1S/C21H23N3O5S2/c1-4-29-21(26)24-9-8-16-17(11-22)20(30-18(16)12-24)23-19(25)14-6-5-7-15(10-14)31(27,28)13(2)3/h5-7,10,13H,4,8-9,12H2,1-3H3,(H,23,25)
• InChIKey: VXCISOSNZJTICB-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 116.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 41147973) is ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)C(C)C)c3)c2C#N)C1.

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

The InChIKey is VXCISOSNZJTICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-4-29-21(26)24-9-8-16-17(11-22)20(30-18(16)12-24)23-19(25)14-6-5-7-15(10-14)31(27,28)13(2)3/h5-7,10,13H,4,8-9,12H2,1-3H3,(H,23,25).

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

ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 41147973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).