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

C19H20N4O3S — CID 11560045

IUPACethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1
InChIInChI=1S/C19H20N4O3S/c1-2-26-19(25)23-9-7-14-15(10-20)18(27-16(14)12-23)22-17(24)6-5-13-4-3-8-21-11-13/h3-4,8,11H,2,5-7,9,12H2,1H3,(H,22,24)
InChIKeyHWMUOKKDTWNHBO-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.10
Rot. Bonds5

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

ethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11560045) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11560045
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Nameethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1
InChIInChI=1S/C19H20N4O3S/c1-2-26-19(25)23-9-7-14-15(10-20)18(27-16(14)12-23)22-17(24)6-5-13-4-3-8-21-11-13/h3-4,8,11H,2,5-7,9,12H2,1H3,(H,22,24)
InChIKeyHWMUOKKDTWNHBO-UHFFFAOYSA-N
XLogP3.10
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11560045) is ethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is HWMUOKKDTWNHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-2-26-19(25)23-9-7-14-15(10-20)18(27-16(14)12-23)22-17(24)6-5-13-4-3-8-21-11-13/h3-4,8,11H,2,5-7,9,12H2,1H3,(H,22,24).
What are the key properties of ethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11560045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).