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

C24H25N5O3S — CID 70823992

IUPACpyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(CC(=O)NC1SC2=C(CCN(C(=O)OCc3ccccn3)C2)C1C#N)c1cccnc1
InChIInChI=1S/C24H25N5O3S/c1-16(17-5-4-8-26-13-17)11-22(30)28-23-20(12-25)19-7-10-29(14-21(19)33-23)24(31)32-15-18-6-2-3-9-27-18/h2-6,8-9,13,16,20,23H,7,10-11,14-15H2,1H3,(H,28,30)
InChIKeyHPROZSSRDARQLI-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.60
Rot. Bonds6

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

pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 70823992) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID70823992
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Namepyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(CC(=O)NC1SC2=C(CCN(C(=O)OCc3ccccn3)C2)C1C#N)c1cccnc1
InChIInChI=1S/C24H25N5O3S/c1-16(17-5-4-8-26-13-17)11-22(30)28-23-20(12-25)19-7-10-29(14-21(19)33-23)24(31)32-15-18-6-2-3-9-27-18/h2-6,8-9,13,16,20,23H,7,10-11,14-15H2,1H3,(H,28,30)
InChIKeyHPROZSSRDARQLI-UHFFFAOYSA-N
XLogP3.60
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (CID 70823992) is pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is CC(CC(=O)NC1SC2=C(CCN(C(=O)OCc3ccccn3)C2)C1C#N)c1cccnc1.
What is the InChIKey of pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is HPROZSSRDARQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-16(17-5-4-8-26-13-17)11-22(30)28-23-20(12-25)19-7-10-29(14-21(19)33-23)24(31)32-15-18-6-2-3-9-27-18/h2-6,8-9,13,16,20,23H,7,10-11,14-15H2,1H3,(H,28,30).
What are the key properties of pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 70823992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).