3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile

C16H14N2O2S2 — CID 43842498

IUPAC3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile
SMILESN#CCCn1c2c(sc1=O)C1c3ccccc3OCC1CS2
InChIInChI=1S/C16H14N2O2S2/c17-6-3-7-18-15-14(22-16(18)19)13-10(9-21-15)8-20-12-5-2-1-4-11(12)13/h1-2,4-5,10,13H,3,7-9H2
InChIKeyKWSCKUKCRVAFGH-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.07
Rot. Bonds2

About 3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile

3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile (PubChem CID 43842498) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile.

Molecular Properties

Compound Name3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile
PubChem CID43842498
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Name3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile
SMILESN#CCCn1c2c(sc1=O)C1c3ccccc3OCC1CS2
InChIInChI=1S/C16H14N2O2S2/c17-6-3-7-18-15-14(22-16(18)19)13-10(9-21-15)8-20-12-5-2-1-4-11(12)13/h1-2,4-5,10,13H,3,7-9H2
InChIKeyKWSCKUKCRVAFGH-UHFFFAOYSA-N
XLogP3.07
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Analyze 3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile?
The IUPAC name of 3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile (CID 43842498) is 3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile.
What is the SMILES notation for 3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile?
The canonical SMILES for 3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile is N#CCCn1c2c(sc1=O)C1c3ccccc3OCC1CS2.
What is the InChIKey of 3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile?
The InChIKey is KWSCKUKCRVAFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c17-6-3-7-18-15-14(22-16(18)19)13-10(9-21-15)8-20-12-5-2-1-4-11(12)13/h1-2,4-5,10,13H,3,7-9H2.
What are the key properties of 3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile?
3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile has a molecular weight of 330.43 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile is sourced from PubChem (CID 43842498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).