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

C20H22N4O4S — CID 11582395

IUPAC2-hydroxyethyl 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)OCCO)C2)c1ccccn1
InChIInChI=1S/C20H22N4O4S/c1-13(16-4-2-3-6-22-16)10-18(26)23-19-15(11-21)14-5-7-24(12-17(14)29-19)20(27)28-9-8-25/h2-4,6,13,25H,5,7-10,12H2,1H3,(H,23,26)
InChIKeyBQUXDRQDUMDGRV-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.63
Rot. Bonds6

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

2-hydroxyethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11582395) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-hydroxyethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11582395
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-hydroxyethyl 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)OCCO)C2)c1ccccn1
InChIInChI=1S/C20H22N4O4S/c1-13(16-4-2-3-6-22-16)10-18(26)23-19-15(11-21)14-5-7-24(12-17(14)29-19)20(27)28-9-8-25/h2-4,6,13,25H,5,7-10,12H2,1H3,(H,23,26)
InChIKeyBQUXDRQDUMDGRV-UHFFFAOYSA-N
XLogP2.63
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-hydroxyethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11582395) is 2-hydroxyethyl 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-hydroxyethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-hydroxyethyl 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)OCCO)C2)c1ccccn1.
What is the InChIKey of 2-hydroxyethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is BQUXDRQDUMDGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13(16-4-2-3-6-22-16)10-18(26)23-19-15(11-21)14-5-7-24(12-17(14)29-19)20(27)28-9-8-25/h2-4,6,13,25H,5,7-10,12H2,1H3,(H,23,26).
What are the key properties of 2-hydroxyethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-hydroxyethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11582395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).