2-pyridin-2-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C27H28N4O4S — CID 11858038

About 2-pyridin-2-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-pyridin-2-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11858038) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2-pyridin-2-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 11858038
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: 2-pyridin-2-ylethyl 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)OCCc2ccccn2)C3)c1
• InChI: InChI=1S/C27H28N4O4S/c1-18(19-6-5-8-21(15-19)34-2)14-25(32)30-26-23(16-28)22-9-12-31(17-24(22)36-26)27(33)35-13-10-20-7-3-4-11-29-20/h3-8,11,15,18H,9-10,12-14,17H2,1-2H3,(H,30,32)
• InChIKey: GLPONYAXPUVEQP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 104.55 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	504.61
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-pyridin-2-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11858038) is 2-pyridin-2-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for 2-pyridin-2-ylethyl 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)OCCc2ccccn2)C3)c1.

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

The InChIKey is GLPONYAXPUVEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-18(19-6-5-8-21(15-19)34-2)14-25(32)30-26-23(16-28)22-9-12-31(17-24(22)36-26)27(33)35-13-10-20-7-3-4-11-29-20/h3-8,11,15,18H,9-10,12-14,17H2,1-2H3,(H,30,32).

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

2-pyridin-2-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-2-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11858038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).