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

C26H26N4O4S — CID 11857815

IUPAC2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2ccncc2)C3)c1
InChIInChI=1S/C26H26N4O4S/c1-33-20-4-2-3-19(15-20)5-6-24(31)29-25-22(16-27)21-9-13-30(17-23(21)35-25)26(32)34-14-10-18-7-11-28-12-8-18/h2-4,7-8,11-12,15H,5-6,9-10,13-14,17H2,1H3,(H,29,31)
InChIKeyKIVJEGLCSJOIOC-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.33
Rot. Bonds8

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

2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11857815) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11857815
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2ccncc2)C3)c1
InChIInChI=1S/C26H26N4O4S/c1-33-20-4-2-3-19(15-20)5-6-24(31)29-25-22(16-27)21-9-13-30(17-23(21)35-25)26(32)34-14-10-18-7-11-28-12-8-18/h2-4,7-8,11-12,15H,5-6,9-10,13-14,17H2,1H3,(H,29,31)
InChIKeyKIVJEGLCSJOIOC-UHFFFAOYSA-N
XLogP4.33
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11857815) is 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2ccncc2)C3)c1.
What is the InChIKey of 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is KIVJEGLCSJOIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-33-20-4-2-3-19(15-20)5-6-24(31)29-25-22(16-27)21-9-13-30(17-23(21)35-25)26(32)34-14-10-18-7-11-28-12-8-18/h2-4,7-8,11-12,15H,5-6,9-10,13-14,17H2,1H3,(H,29,31).
What are the key properties of 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11857815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).