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

C20H22N4O4S — CID 11604034

IUPAC2-hydroxyethyl 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)OCCO)C2)c1cccnc1
InChIInChI=1S/C20H22N4O4S/c1-13(14-3-2-5-22-11-14)9-18(26)23-19-16(10-21)15-4-6-24(12-17(15)29-19)20(27)28-8-7-25/h2-3,5,11,13,25H,4,6-9,12H2,1H3,(H,23,26)
InChIKeyCZNHOSOPEVILKF-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.63
Rot. Bonds6

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

2-hydroxyethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11604034) 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-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11604034
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-hydroxyethyl 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)OCCO)C2)c1cccnc1
InChIInChI=1S/C20H22N4O4S/c1-13(14-3-2-5-22-11-14)9-18(26)23-19-16(10-21)15-4-6-24(12-17(15)29-19)20(27)28-8-7-25/h2-3,5,11,13,25H,4,6-9,12H2,1H3,(H,23,26)
InChIKeyCZNHOSOPEVILKF-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-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-hydroxyethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11604034) is 2-hydroxyethyl 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-hydroxyethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-hydroxyethyl 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)OCCO)C2)c1cccnc1.
What is the InChIKey of 2-hydroxyethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is CZNHOSOPEVILKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13(14-3-2-5-22-11-14)9-18(26)23-19-16(10-21)15-4-6-24(12-17(15)29-19)20(27)28-8-7-25/h2-3,5,11,13,25H,4,6-9,12H2,1H3,(H,23,26).
What are the key properties of 2-hydroxyethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-hydroxyethyl 3-cyano-2-(3-pyridin-3-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-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11604034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).