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

C26H26N4O3S — CID 11619834

IUPAC2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1cccnc1)C2)c1ccccc1
InChIInChI=1S/C26H26N4O3S/c1-18(20-7-3-2-4-8-20)14-24(31)29-25-22(15-27)21-9-12-30(17-23(21)34-25)26(32)33-13-10-19-6-5-11-28-16-19/h2-8,11,16,18H,9-10,12-14,17H2,1H3,(H,29,31)
InChIKeyXKUDEUFAQONCQQ-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.88
Rot. Bonds7

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

2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11619834) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11619834
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1cccnc1)C2)c1ccccc1
InChIInChI=1S/C26H26N4O3S/c1-18(20-7-3-2-4-8-20)14-24(31)29-25-22(15-27)21-9-12-30(17-23(21)34-25)26(32)33-13-10-19-6-5-11-28-16-19/h2-8,11,16,18H,9-10,12-14,17H2,1H3,(H,29,31)
InChIKeyXKUDEUFAQONCQQ-UHFFFAOYSA-N
XLogP4.88
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11619834) is 2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-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-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1cccnc1)C2)c1ccccc1.
What is the InChIKey of 2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is XKUDEUFAQONCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-18(20-7-3-2-4-8-20)14-24(31)29-25-22(15-27)21-9-12-30(17-23(21)34-25)26(32)33-13-10-19-6-5-11-28-16-19/h2-8,11,16,18H,9-10,12-14,17H2,1H3,(H,29,31).
What are the key properties of 2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 474.59 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11619834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).