2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C16H17N4O3S+ — CID 53290777

IUPAC2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESC[n+]1[nH]oc(=O)c1C(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIInChI=1S/C16H16N4O3S/c1-20-14(16(22)23-19-20)13(21)9-24-15-11(8-17)7-10-5-3-2-4-6-12(10)18-15/h7H,2-6,9H2,1H3/p+1
InChIKeyJSORDEFJGFZYGH-UHFFFAOYSA-O
MW345.40 g/mol
LogP1.30
Rot. Bonds4

About 2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 53290777) has the molecular formula C16H17N4O3S+ and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID53290777
Molecular FormulaC16H17N4O3S+
Molecular Weight345.40 g/mol
Exact Mass345.10
IUPAC Name2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESC[n+]1[nH]oc(=O)c1C(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIInChI=1S/C16H16N4O3S/c1-20-14(16(22)23-19-20)13(21)9-24-15-11(8-17)7-10-5-3-2-4-6-12(10)18-15/h7H,2-6,9H2,1H3/p+1
InChIKeyJSORDEFJGFZYGH-UHFFFAOYSA-O
XLogP1.30
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 53290777) is 2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is C[n+]1[nH]oc(=O)c1C(=O)CSc1nc2c(cc1C#N)CCCCC2.
What is the InChIKey of 2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is JSORDEFJGFZYGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N4O3S/c1-20-14(16(22)23-19-20)13(21)9-24-15-11(8-17)7-10-5-3-2-4-6-12(10)18-15/h7H,2-6,9H2,1H3/p+1.
What are the key properties of 2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 53290777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).