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

C26H26N4O5S — CID 11857658

IUPACpyridin-3-ylmethyl 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)OCc2cccnc2)C3)c1
InChIInChI=1S/C26H26N4O5S/c1-33-19-6-7-22(34-2)18(12-19)5-8-24(31)29-25-21(13-27)20-9-11-30(15-23(20)36-25)26(32)35-16-17-4-3-10-28-14-17/h3-4,6-7,10,12,14H,5,8-9,11,15-16H2,1-2H3,(H,29,31)
InChIKeyUTPTUQUKBGOFJS-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.30
Rot. Bonds8

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

pyridin-3-ylmethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11857658) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11857658
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Namepyridin-3-ylmethyl 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)OCc2cccnc2)C3)c1
InChIInChI=1S/C26H26N4O5S/c1-33-19-6-7-22(34-2)18(12-19)5-8-24(31)29-25-21(13-27)20-9-11-30(15-23(20)36-25)26(32)35-16-17-4-3-10-28-14-17/h3-4,6-7,10,12,14H,5,8-9,11,15-16H2,1-2H3,(H,29,31)
InChIKeyUTPTUQUKBGOFJS-UHFFFAOYSA-N
XLogP4.30
TPSA113.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11857658) is pyridin-3-ylmethyl 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 pyridin-3-ylmethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 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)OCc2cccnc2)C3)c1.
What is the InChIKey of pyridin-3-ylmethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is UTPTUQUKBGOFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-33-19-6-7-22(34-2)18(12-19)5-8-24(31)29-25-21(13-27)20-9-11-30(15-23(20)36-25)26(32)35-16-17-4-3-10-28-14-17/h3-4,6-7,10,12,14H,5,8-9,11,15-16H2,1-2H3,(H,29,31).
What are the key properties of pyridin-3-ylmethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-3-ylmethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 3-cyano-2-[3-(2,5-dimethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11857658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).