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

C21H24N4O3S — CID 11495278

IUPACtert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)28-20(27)25-10-8-15-16(11-22)19(29-17(15)13-25)24-18(26)7-6-14-5-4-9-23-12-14/h4-5,9,12H,6-8,10,13H2,1-3H3,(H,24,26)
InChIKeyZLFTTYVNDGLFQL-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.88
Rot. Bonds4

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

tert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11495278) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is tert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11495278
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Nametert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)28-20(27)25-10-8-15-16(11-22)19(29-17(15)13-25)24-18(26)7-6-14-5-4-9-23-12-14/h4-5,9,12H,6-8,10,13H2,1-3H3,(H,24,26)
InChIKeyZLFTTYVNDGLFQL-UHFFFAOYSA-N
XLogP3.88
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11495278) is tert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1.
What is the InChIKey of tert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ZLFTTYVNDGLFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-21(2,3)28-20(27)25-10-8-15-16(11-22)19(29-17(15)13-25)24-18(26)7-6-14-5-4-9-23-12-14/h4-5,9,12H,6-8,10,13H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 412.52 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11495278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).