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

C27H28N4O4S — CID 59345827

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

pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59345827) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 59345827
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COc1ccc(C)cc1C(C)CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1cccnc1)C2
• InChI: InChI=1S/C27H28N4O4S/c1-17-6-7-23(34-3)21(11-17)18(2)12-25(32)30-26-22(13-28)20-8-10-31(15-24(20)36-26)27(33)35-16-19-5-4-9-29-14-19/h4-7,9,11,14,18H,8,10,12,15-16H2,1-3H3,(H,30,32)
• InChIKey: AXFVSTOBRONPFB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59345827) is pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1ccc(C)cc1C(C)CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1cccnc1)C2.

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

The InChIKey is AXFVSTOBRONPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-17-6-7-23(34-3)21(11-17)18(2)12-25(32)30-26-22(13-28)20-8-10-31(15-24(20)36-26)27(33)35-16-19-5-4-9-29-14-19/h4-7,9,11,14,18H,8,10,12,15-16H2,1-3H3,(H,30,32).

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

pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 59345827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).