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

C21H24N4O5S — CID 11604697

IUPAC2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC(O)CO)C2)c1cccnc1
InChIInChI=1S/C21H24N4O5S/c1-13(14-3-2-5-23-9-14)7-19(28)24-20-17(8-22)16-4-6-25(10-18(16)31-20)21(29)30-12-15(27)11-26/h2-3,5,9,13,15,26-27H,4,6-7,10-12H2,1H3,(H,24,28)
InChIKeyIONFSEZOKLWCDD-UHFFFAOYSA-N
MW444.51 g/mol
LogP1.99
Rot. Bonds7

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

2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11604697) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11604697
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC(O)CO)C2)c1cccnc1
InChIInChI=1S/C21H24N4O5S/c1-13(14-3-2-5-23-9-14)7-19(28)24-20-17(8-22)16-4-6-25(10-18(16)31-20)21(29)30-12-15(27)11-26/h2-3,5,9,13,15,26-27H,4,6-7,10-12H2,1H3,(H,24,28)
InChIKeyIONFSEZOKLWCDD-UHFFFAOYSA-N
XLogP1.99
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11604697) is 2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC(O)CO)C2)c1cccnc1.
What is the InChIKey of 2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is IONFSEZOKLWCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-13(14-3-2-5-23-9-14)7-19(28)24-20-17(8-22)16-4-6-25(10-18(16)31-20)21(29)30-12-15(27)11-26/h2-3,5,9,13,15,26-27H,4,6-7,10-12H2,1H3,(H,24,28).
What are the key properties of 2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11604697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).