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

C20H20N4O5S — CID 11626084

IUPAC2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC(=O)O)C2)c1cccnc1
InChIInChI=1S/C20H20N4O5S/c1-12(13-3-2-5-22-9-13)7-17(25)23-19-15(8-21)14-4-6-24(10-16(14)30-19)20(28)29-11-18(26)27/h2-3,5,9,12H,4,6-7,10-11H2,1H3,(H,23,25)(H,26,27)
InChIKeyFZPJCYHTVNGUCD-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.73
Rot. Bonds6

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

2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid (PubChem CID 11626084) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid
PubChem CID11626084
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC(=O)O)C2)c1cccnc1
InChIInChI=1S/C20H20N4O5S/c1-12(13-3-2-5-22-9-13)7-17(25)23-19-15(8-21)14-4-6-24(10-16(14)30-19)20(28)29-11-18(26)27/h2-3,5,9,12H,4,6-7,10-11H2,1H3,(H,23,25)(H,26,27)
InChIKeyFZPJCYHTVNGUCD-UHFFFAOYSA-N
XLogP2.73
TPSA132.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid?
The IUPAC name of 2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid (CID 11626084) is 2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid.
What is the SMILES notation for 2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid?
The canonical SMILES for 2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid is CC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC(=O)O)C2)c1cccnc1.
What is the InChIKey of 2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid?
The InChIKey is FZPJCYHTVNGUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-12(13-3-2-5-22-9-13)7-17(25)23-19-15(8-21)14-4-6-24(10-16(14)30-19)20(28)29-11-18(26)27/h2-3,5,9,12H,4,6-7,10-11H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid?
2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid has a molecular weight of 428.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]oxyacetic acid is sourced from PubChem (CID 11626084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).