2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate

C17H19N3O3S — CID 3500843

IUPAC2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate
SMILESCOc1ccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)cc1[O-]
InChIInChI=1S/C17H19N3O3S/c1-20-6-5-10-13(8-20)24-17-14(10)16(22)18-15(19-17)9-3-4-12(23-2)11(21)7-9/h3-4,7,15,19,21H,5-6,8H2,1-2H3,(H,18,22)
InChIKeyGRTQBOXVWYRXQP-UHFFFAOYSA-N
MW345.42 g/mol
LogP0.26
Rot. Bonds2

About 2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate

2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate (PubChem CID 3500843) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate.

Molecular Properties

Compound Name2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate
PubChem CID3500843
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate
SMILESCOc1ccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)cc1[O-]
InChIInChI=1S/C17H19N3O3S/c1-20-6-5-10-13(8-20)24-17-14(10)16(22)18-15(19-17)9-3-4-12(23-2)11(21)7-9/h3-4,7,15,19,21H,5-6,8H2,1-2H3,(H,18,22)
InChIKeyGRTQBOXVWYRXQP-UHFFFAOYSA-N
XLogP0.26
TPSA77.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate?
The IUPAC name of 2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate (CID 3500843) is 2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate.
What is the SMILES notation for 2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate?
The canonical SMILES for 2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate is COc1ccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)cc1[O-].
What is the InChIKey of 2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate?
The InChIKey is GRTQBOXVWYRXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-20-6-5-10-13(8-20)24-17-14(10)16(22)18-15(19-17)9-3-4-12(23-2)11(21)7-9/h3-4,7,15,19,21H,5-6,8H2,1-2H3,(H,18,22).
What are the key properties of 2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate?
2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate has a molecular weight of 345.42 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate is sourced from PubChem (CID 3500843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).