3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate

C21H15N3O2S — CID 12031997

IUPAC3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate
SMILESCC(=O)c1c([O-])n(-c2ccccc2)c2nc(C)[n+]3c4ccccc4sc3c12
InChIInChI=1S/C21H15N3O2S/c1-12(25)17-18-19(24(20(17)26)14-8-4-3-5-9-14)22-13(2)23-15-10-6-7-11-16(15)27-21(18)23/h3-11H,1-2H3
InChIKeyPTTHZHPYVZTAKU-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.56
Rot. Bonds2

About 3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate

3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate (PubChem CID 12031997) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate.

Molecular Properties

Compound Name3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate
PubChem CID12031997
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate
SMILESCC(=O)c1c([O-])n(-c2ccccc2)c2nc(C)[n+]3c4ccccc4sc3c12
InChIInChI=1S/C21H15N3O2S/c1-12(25)17-18-19(24(20(17)26)14-8-4-3-5-9-14)22-13(2)23-15-10-6-7-11-16(15)27-21(18)23/h3-11H,1-2H3
InChIKeyPTTHZHPYVZTAKU-UHFFFAOYSA-N
XLogP3.56
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate?
The IUPAC name of 3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate (CID 12031997) is 3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate.
What is the SMILES notation for 3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate?
The canonical SMILES for 3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate is CC(=O)c1c([O-])n(-c2ccccc2)c2nc(C)[n+]3c4ccccc4sc3c12.
What is the InChIKey of 3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate?
The InChIKey is PTTHZHPYVZTAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S/c1-12(25)17-18-19(24(20(17)26)14-8-4-3-5-9-14)22-13(2)23-15-10-6-7-11-16(15)27-21(18)23/h3-11H,1-2H3.
What are the key properties of 3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate?
3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate has a molecular weight of 373.44 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-methyl-5-phenyl-16-thia-5,7-diaza-9-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10,12,14-heptaen-4-olate is sourced from PubChem (CID 12031997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).