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

C26H26N4O4S — CID 11858120

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

pyridin-2-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11858120) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 11858120
• Molecular Formula: C26H26N4O4S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.17
• IUPAC Name: pyridin-2-ylmethyl 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)OCc2ccccn2)C3)c1
• InChI: InChI=1S/C26H26N4O4S/c1-17(18-6-5-8-20(13-18)33-2)12-24(31)29-25-22(14-27)21-9-11-30(15-23(21)35-25)26(32)34-16-19-7-3-4-10-28-19/h3-8,10,13,17H,9,11-12,15-16H2,1-2H3,(H,29,31)
• InChIKey: NBKLJINMRSIDPD-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of pyridin-2-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11858120) is pyridin-2-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for pyridin-2-ylmethyl 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)OCc2ccccn2)C3)c1.

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

The InChIKey is NBKLJINMRSIDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-17(18-6-5-8-20(13-18)33-2)12-24(31)29-25-22(14-27)21-9-11-30(15-23(21)35-25)26(32)34-16-19-7-3-4-10-28-19/h3-8,10,13,17H,9,11-12,15-16H2,1-2H3,(H,29,31).

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

pyridin-2-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11858120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).