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

C27H28N4O5S — CID 11857733

IUPAC2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1ccc(OC)c(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2ccccn2)C3)c1
InChIInChI=1S/C27H28N4O5S/c1-34-20-7-8-23(35-2)18(15-20)6-9-25(32)30-26-22(16-28)21-10-13-31(17-24(21)37-26)27(33)36-14-11-19-5-3-4-12-29-19/h3-5,7-8,12,15H,6,9-11,13-14,17H2,1-2H3,(H,30,32)
InChIKeyDZHDUFJBRZSYGU-UHFFFAOYSA-N
MW520.61 g/mol
LogP4.34
Rot. Bonds9

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

2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11857733) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11857733
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Name2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1ccc(OC)c(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2ccccn2)C3)c1
InChIInChI=1S/C27H28N4O5S/c1-34-20-7-8-23(35-2)18(15-20)6-9-25(32)30-26-22(16-28)21-10-13-31(17-24(21)37-26)27(33)36-14-11-19-5-3-4-12-29-19/h3-5,7-8,12,15H,6,9-11,13-14,17H2,1-2H3,(H,30,32)
InChIKeyDZHDUFJBRZSYGU-UHFFFAOYSA-N
XLogP4.34
TPSA113.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11857733) is 2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-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-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1ccc(OC)c(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2ccccn2)C3)c1.
What is the InChIKey of 2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is DZHDUFJBRZSYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-34-20-7-8-23(35-2)18(15-20)6-9-25(32)30-26-22(16-28)21-10-13-31(17-24(21)37-26)27(33)36-14-11-19-5-3-4-12-29-19/h3-5,7-8,12,15H,6,9-11,13-14,17H2,1-2H3,(H,30,32).
What are the key properties of 2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11857733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).