19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene

C16H21NO5S — CID 13327524

IUPAC19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene
SMILESCc1nc2cc3c(cc2s1)OCCOCCOCCOCCO3
InChIInChI=1S/C16H21NO5S/c1-12-17-13-10-14-15(11-16(13)23-12)22-9-7-20-5-3-18-2-4-19-6-8-21-14/h10-11H,2-9H2,1H3
InChIKeySYKPUOJJAKJJMV-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.43
Rot. Bonds

About 19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene

19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene (PubChem CID 13327524) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene.

Molecular Properties

Compound Name19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene
PubChem CID13327524
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene
SMILESCc1nc2cc3c(cc2s1)OCCOCCOCCOCCO3
InChIInChI=1S/C16H21NO5S/c1-12-17-13-10-14-15(11-16(13)23-12)22-9-7-20-5-3-18-2-4-19-6-8-21-14/h10-11H,2-9H2,1H3
InChIKeySYKPUOJJAKJJMV-UHFFFAOYSA-N
XLogP2.43
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene?
The IUPAC name of 19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene (CID 13327524) is 19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene.
What is the SMILES notation for 19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene?
The canonical SMILES for 19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene is Cc1nc2cc3c(cc2s1)OCCOCCOCCOCCO3.
What is the InChIKey of 19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene?
The InChIKey is SYKPUOJJAKJJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-12-17-13-10-14-15(11-16(13)23-12)22-9-7-20-5-3-18-2-4-19-6-8-21-14/h10-11H,2-9H2,1H3.
What are the key properties of 19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene?
19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene has a molecular weight of 339.41 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene is sourced from PubChem (CID 13327524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).