oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile

C17H16N2O5S — CID 3068426

IUPACoxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC2SC(=O)C=C2C1.O=C(O)C(=O)O
InChIInChI=1S/C15H14N2OS.C2H2O4/c16-8-11-3-1-2-4-12(11)9-17-6-5-14-13(10-17)7-15(18)19-14;3-1(4)2(5)6/h1-4,7,14H,5-6,9-10H2;(H,3,4)(H,5,6)
InChIKeyJJDDCQXZWMONPE-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.49
Rot. Bonds2

About oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile

oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile (PubChem CID 3068426) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Nameoxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile
PubChem CID3068426
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Nameoxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC2SC(=O)C=C2C1.O=C(O)C(=O)O
InChIInChI=1S/C15H14N2OS.C2H2O4/c16-8-11-3-1-2-4-12(11)9-17-6-5-14-13(10-17)7-15(18)19-14;3-1(4)2(5)6/h1-4,7,14H,5-6,9-10H2;(H,3,4)(H,5,6)
InChIKeyJJDDCQXZWMONPE-UHFFFAOYSA-N
XLogP1.49
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile?
The IUPAC name of oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile (CID 3068426) is oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile.
What is the SMILES notation for oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile?
The canonical SMILES for oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile is N#Cc1ccccc1CN1CCC2SC(=O)C=C2C1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile?
The InChIKey is JJDDCQXZWMONPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS.C2H2O4/c16-8-11-3-1-2-4-12(11)9-17-6-5-14-13(10-17)7-15(18)19-14;3-1(4)2(5)6/h1-4,7,14H,5-6,9-10H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile?
oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile has a molecular weight of 360.39 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile is sourced from PubChem (CID 3068426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).