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

C17H14INOS — CID 53325075

IUPAC1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide
SMILESCOc1cccc2c1cc1sc3ccccc3c1[n+]2C.[I-]
InChIInChI=1S/C17H14NOS.HI/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;1H/q+1;/p-1
InChIKeyVMOYKEUMECIYMG-UHFFFAOYSA-M
MW407.28 g/mol
LogP1.04
Rot. Bonds1

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

1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide (PubChem CID 53325075) has the molecular formula C17H14INOS and a molecular weight of 407.28 g/mol. Its IUPAC name is 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide.

Molecular Properties

Compound Name1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide
PubChem CID53325075
Molecular FormulaC17H14INOS
Molecular Weight407.28 g/mol
Exact Mass406.98
IUPAC Name1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide
SMILESCOc1cccc2c1cc1sc3ccccc3c1[n+]2C.[I-]
InChIInChI=1S/C17H14NOS.HI/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;1H/q+1;/p-1
InChIKeyVMOYKEUMECIYMG-UHFFFAOYSA-M
XLogP1.04
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 iodide?
The IUPAC name of 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide (CID 53325075) is 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide.
What is the SMILES notation for 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide?
The canonical SMILES for 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide is COc1cccc2c1cc1sc3ccccc3c1[n+]2C.[I-].
What is the InChIKey of 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide?
The InChIKey is VMOYKEUMECIYMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14NOS.HI/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;1H/q+1;/p-1.
What are the key properties of 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide?
1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide has a molecular weight of 407.28 g/mol, XLogP of 1.04, 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 iodide is sourced from PubChem (CID 53325075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).