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

C25H25N5O3S — CID 11641435

IUPAC2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1cccnc1)C2)c1ccccn1
InChIInChI=1S/C25H25N5O3S/c1-17(21-6-2-3-10-28-21)13-23(31)29-24-20(14-26)19-7-11-30(16-22(19)34-24)25(32)33-12-8-18-5-4-9-27-15-18/h2-6,9-10,15,17H,7-8,11-13,16H2,1H3,(H,29,31)
InChIKeyMKTIKGLSTYBNAK-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.28
Rot. Bonds7

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

2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11641435) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11641435
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1cccnc1)C2)c1ccccn1
InChIInChI=1S/C25H25N5O3S/c1-17(21-6-2-3-10-28-21)13-23(31)29-24-20(14-26)19-7-11-30(16-22(19)34-24)25(32)33-12-8-18-5-4-9-27-15-18/h2-6,9-10,15,17H,7-8,11-13,16H2,1H3,(H,29,31)
InChIKeyMKTIKGLSTYBNAK-UHFFFAOYSA-N
XLogP4.28
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11641435) is 2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-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-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1cccnc1)C2)c1ccccn1.
What is the InChIKey of 2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is MKTIKGLSTYBNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-17(21-6-2-3-10-28-21)13-23(31)29-24-20(14-26)19-7-11-30(16-22(19)34-24)25(32)33-12-8-18-5-4-9-27-15-18/h2-6,9-10,15,17H,7-8,11-13,16H2,1H3,(H,29,31).
What are the key properties of 2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11641435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).