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

C27H28N4O4S — CID 11857585

IUPAC2-pyridin-2-ylethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1ccccn1)C2
InChIInChI=1S/C27H28N4O4S/c1-2-34-23-9-4-3-7-19(23)10-11-25(32)30-26-22(17-28)21-12-15-31(18-24(21)36-26)27(33)35-16-13-20-8-5-6-14-29-20/h3-9,14H,2,10-13,15-16,18H2,1H3,(H,30,32)
InChIKeyDOMJJDHUKWBXFO-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.72
Rot. Bonds9

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

2-pyridin-2-ylethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11857585) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11857585
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Name2-pyridin-2-ylethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1ccccn1)C2
InChIInChI=1S/C27H28N4O4S/c1-2-34-23-9-4-3-7-19(23)10-11-25(32)30-26-22(17-28)21-12-15-31(18-24(21)36-26)27(33)35-16-13-20-8-5-6-14-29-20/h3-9,14H,2,10-13,15-16,18H2,1H3,(H,30,32)
InChIKeyDOMJJDHUKWBXFO-UHFFFAOYSA-N
XLogP4.72
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 3-cyano-2-[3-(2-ethoxyphenyl)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-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11857585) is 2-pyridin-2-ylethyl 3-cyano-2-[3-(2-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1ccccn1)C2.
What is the InChIKey of 2-pyridin-2-ylethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is DOMJJDHUKWBXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-2-34-23-9-4-3-7-19(23)10-11-25(32)30-26-22(17-28)21-12-15-31(18-24(21)36-26)27(33)35-16-13-20-8-5-6-14-29-20/h3-9,14H,2,10-13,15-16,18H2,1H3,(H,30,32).
What are the key properties of 2-pyridin-2-ylethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-pyridin-2-ylethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11857585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).