1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C25H27N5O4S — CID 68610433

About 1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 68610433) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 68610433
• Molecular Formula: C25H27N5O4S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.18
• IUPAC Name: 1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC(C)c2ncc[nH]2)C3)c1
• InChI: InChI=1S/C25H27N5O4S/c1-15(17-5-4-6-18(12-17)33-3)11-22(31)29-24-20(13-26)19-7-10-30(14-21(19)35-24)25(32)34-16(2)23-27-8-9-28-23/h4-6,8-9,12,15-16H,7,10-11,14H2,1-3H3,(H,27,28)(H,29,31)
• InChIKey: KABUFSWSZMQAEL-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of 1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 68610433) is 1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for 1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for 1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC(C)c2ncc[nH]2)C3)c1.

What is the InChIKey of 1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is KABUFSWSZMQAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-15(17-5-4-6-18(12-17)33-3)11-22(31)29-24-20(13-26)19-7-10-30(14-21(19)35-24)25(32)34-16(2)23-27-8-9-28-23/h4-6,8-9,12,15-16H,7,10-11,14H2,1-3H3,(H,27,28)(H,29,31).

What are the key properties of 1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 493.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 68610433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).