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

C27H28N4O4S — CID 59345902

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

2-pyridin-3-ylethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59345902) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-pyridin-3-ylethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2-pyridin-3-ylethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 59345902
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: 2-pyridin-3-ylethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COc1ccc(C)cc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1cccnc1)C2
• InChI: InChI=1S/C27H28N4O4S/c1-18-5-7-23(34-2)20(14-18)6-8-25(32)30-26-22(15-28)21-9-12-31(17-24(21)36-26)27(33)35-13-10-19-4-3-11-29-16-19/h3-5,7,11,14,16H,6,8-10,12-13,17H2,1-2H3,(H,30,32)
• InChIKey: IIOWTROLDWWQSK-UHFFFAOYSA-N
• XLogP: 4.64
• 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	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-pyridin-3-ylethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59345902) is 2-pyridin-3-ylethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for 2-pyridin-3-ylethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1ccc(C)cc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1cccnc1)C2.

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

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

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

2-pyridin-3-ylethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-3-ylethyl 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 59345902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).