9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium

C18H16NO2S+ — CID 14000337

IUPAC9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium
SMILESCOc1cc2sc3c[n+](C)c4ccccc4c3c2cc1OC
InChIInChI=1S/C18H16NO2S/c1-19-10-17-18(11-6-4-5-7-13(11)19)12-8-14(20-2)15(21-3)9-16(12)22-17/h4-10H,1-3H3/q+1
InChIKeyKJXNOKCHJKGENF-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.05
Rot. Bonds2

About 9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium

9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium (PubChem CID 14000337) has the molecular formula C18H16NO2S+ and a molecular weight of 310.40 g/mol. Its IUPAC name is 9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium.

Molecular Properties

Compound Name9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium
PubChem CID14000337
Molecular FormulaC18H16NO2S+
Molecular Weight310.40 g/mol
Exact Mass310.09
IUPAC Name9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium
SMILESCOc1cc2sc3c[n+](C)c4ccccc4c3c2cc1OC
InChIInChI=1S/C18H16NO2S/c1-19-10-17-18(11-6-4-5-7-13(11)19)12-8-14(20-2)15(21-3)9-16(12)22-17/h4-10H,1-3H3/q+1
InChIKeyKJXNOKCHJKGENF-UHFFFAOYSA-N
XLogP4.05
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium?
The IUPAC name of 9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium (CID 14000337) is 9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium.
What is the SMILES notation for 9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium?
The canonical SMILES for 9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium is COc1cc2sc3c[n+](C)c4ccccc4c3c2cc1OC.
What is the InChIKey of 9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium?
The InChIKey is KJXNOKCHJKGENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NO2S/c1-19-10-17-18(11-6-4-5-7-13(11)19)12-8-14(20-2)15(21-3)9-16(12)22-17/h4-10H,1-3H3/q+1.
What are the key properties of 9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium?
9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium has a molecular weight of 310.40 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium is sourced from PubChem (CID 14000337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).