2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde

C13H13N3O3S — CID 169149952

IUPAC2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde
SMILESCC(C)(O)c1nn(CC=O)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C13H13N3O3S/c1-13(2,19)12-14-15(4-5-17)10(18)9-7-8-3-6-20-11(8)16(9)12/h3,5-7,19H,4H2,1-2H3
InChIKeyCCSQMXQOBOIMEY-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.14
Rot. Bonds3

About 2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde

2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde (PubChem CID 169149952) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde.

Molecular Properties

Compound Name2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde
PubChem CID169149952
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde
SMILESCC(C)(O)c1nn(CC=O)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C13H13N3O3S/c1-13(2,19)12-14-15(4-5-17)10(18)9-7-8-3-6-20-11(8)16(9)12/h3,5-7,19H,4H2,1-2H3
InChIKeyCCSQMXQOBOIMEY-UHFFFAOYSA-N
XLogP1.14
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
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 2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde?
The IUPAC name of 2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde (CID 169149952) is 2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde.
What is the SMILES notation for 2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde?
The canonical SMILES for 2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde is CC(C)(O)c1nn(CC=O)c(=O)c2cc3ccsc3n12.
What is the InChIKey of 2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde?
The InChIKey is CCSQMXQOBOIMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-13(2,19)12-14-15(4-5-17)10(18)9-7-8-3-6-20-11(8)16(9)12/h3,5-7,19H,4H2,1-2H3.
What are the key properties of 2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde?
2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde has a molecular weight of 291.33 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde is sourced from PubChem (CID 169149952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).