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

C26H26N4O3S — CID 11547403

IUPAC2-pyridin-2-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)OCCc1ccccn1)C2)c1ccccc1
InChIInChI=1S/C26H26N4O3S/c1-18(19-7-3-2-4-8-19)15-24(31)29-25-22(16-27)21-10-13-30(17-23(21)34-25)26(32)33-14-11-20-9-5-6-12-28-20/h2-9,12,18H,10-11,13-15,17H2,1H3,(H,29,31)
InChIKeyDHNATINBDYSRKZ-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.88
Rot. Bonds7

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

2-pyridin-2-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11547403) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11547403
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name2-pyridin-2-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)OCCc1ccccn1)C2)c1ccccc1
InChIInChI=1S/C26H26N4O3S/c1-18(19-7-3-2-4-8-19)15-24(31)29-25-22(16-27)21-10-13-30(17-23(21)34-25)26(32)33-14-11-20-9-5-6-12-28-20/h2-9,12,18H,10-11,13-15,17H2,1H3,(H,29,31)
InChIKeyDHNATINBDYSRKZ-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-2-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11547403) is 2-pyridin-2-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-2-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-pyridin-2-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)OCCc1ccccn1)C2)c1ccccc1.
What is the InChIKey of 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is DHNATINBDYSRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-18(19-7-3-2-4-8-19)15-24(31)29-25-22(16-27)21-10-13-30(17-23(21)34-25)26(32)33-14-11-20-9-5-6-12-28-20/h2-9,12,18H,10-11,13-15,17H2,1H3,(H,29,31).
What are the key properties of 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-pyridin-2-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-2-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11547403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).