1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium

C17H14NOS+ — CID 53321109

IUPAC1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium
SMILESCOc1cccc2c1cc1sc3ccccc3c1[n+]2C
InChIInChI=1S/C17H14NOS/c1-18-13-7-5-8-14(19-2)12(13)10-16-17(18)11-6-3-4-9-15(11)20-16/h3-10H,1-2H3/q+1
InChIKeyWLPABYROFNRYCB-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.04
Rot. Bonds1

About 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium

1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium (PubChem CID 53321109) has the molecular formula C17H14NOS+ and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium.

Molecular Properties

Compound Name1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium
PubChem CID53321109
Molecular FormulaC17H14NOS+
Molecular Weight280.37 g/mol
Exact Mass280.08
IUPAC Name1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium
SMILESCOc1cccc2c1cc1sc3ccccc3c1[n+]2C
InChIInChI=1S/C17H14NOS/c1-18-13-7-5-8-14(19-2)12(13)10-16-17(18)11-6-3-4-9-15(11)20-16/h3-10H,1-2H3/q+1
InChIKeyWLPABYROFNRYCB-UHFFFAOYSA-N
XLogP4.04
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium?
The IUPAC name of 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium (CID 53321109) is 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium.
What is the SMILES notation for 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium?
The canonical SMILES for 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium is COc1cccc2c1cc1sc3ccccc3c1[n+]2C.
What is the InChIKey of 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium?
The InChIKey is WLPABYROFNRYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14NOS/c1-18-13-7-5-8-14(19-2)12(13)10-16-17(18)11-6-3-4-9-15(11)20-16/h3-10H,1-2H3/q+1.
What are the key properties of 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium?
1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium has a molecular weight of 280.37 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium is sourced from PubChem (CID 53321109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).