6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde

C14H12N4O2S — CID 23559441

IUPAC6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde
SMILESO=Cc1cnc2sc3c(N4CCOCC4)ncnc3c2c1
InChIInChI=1S/C14H12N4O2S/c19-7-9-5-10-11-12(21-14(10)15-6-9)13(17-8-16-11)18-1-3-20-4-2-18/h5-8H,1-4H2
InChIKeyGELVEUKRTBYFKA-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.89
Rot. Bonds2

About 6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde

6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde (PubChem CID 23559441) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde.

Molecular Properties

Compound Name6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde
PubChem CID23559441
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde
SMILESO=Cc1cnc2sc3c(N4CCOCC4)ncnc3c2c1
InChIInChI=1S/C14H12N4O2S/c19-7-9-5-10-11-12(21-14(10)15-6-9)13(17-8-16-11)18-1-3-20-4-2-18/h5-8H,1-4H2
InChIKeyGELVEUKRTBYFKA-UHFFFAOYSA-N
XLogP1.89
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde?
The IUPAC name of 6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde (CID 23559441) is 6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde.
What is the SMILES notation for 6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde?
The canonical SMILES for 6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde is O=Cc1cnc2sc3c(N4CCOCC4)ncnc3c2c1.
What is the InChIKey of 6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde?
The InChIKey is GELVEUKRTBYFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c19-7-9-5-10-11-12(21-14(10)15-6-9)13(17-8-16-11)18-1-3-20-4-2-18/h5-8H,1-4H2.
What are the key properties of 6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde?
6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde has a molecular weight of 300.34 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde is sourced from PubChem (CID 23559441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).