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

C28H30N4O4S — CID 59345840

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

2-pyridin-4-ylethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59345840) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 59345840
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2ccncc2)C3)c1
• InChI: InChI=1S/C28H30N4O4S/c1-3-35-22-6-4-5-21(16-22)19(2)15-26(33)31-27-24(17-29)23-9-13-32(18-25(23)37-27)28(34)36-14-10-20-7-11-30-12-8-20/h4-8,11-12,16,19H,3,9-10,13-15,18H2,1-2H3,(H,31,33)
• InChIKey: BNNGCCQRTSZNAI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59345840) is 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2ccncc2)C3)c1.

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

The InChIKey is BNNGCCQRTSZNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-3-35-22-6-4-5-21(16-22)19(2)15-26(33)31-27-24(17-29)23-9-13-32(18-25(23)37-27)28(34)36-14-10-20-7-11-30-12-8-20/h4-8,11-12,16,19H,3,9-10,13-15,18H2,1-2H3,(H,31,33).

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

2-pyridin-4-ylethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 59345840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).