2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid

C19H14NO3S+ — CID 2801963

IUPAC2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid
SMILESCN1C(=O)c2cccc3cccc(c23)[S+]1c1ccccc1C(=O)O
InChIInChI=1S/C19H13NO3S/c1-20-18(21)14-9-4-6-12-7-5-11-16(17(12)14)24(20)15-10-3-2-8-13(15)19(22)23/h2-11H,1H3/p+1
InChIKeyOHSNABJYSPTIDS-UHFFFAOYSA-O
MW336.39 g/mol
LogP3.57
Rot. Bonds2

About 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid

2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid (PubChem CID 2801963) has the molecular formula C19H14NO3S+ and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid
PubChem CID2801963
Molecular FormulaC19H14NO3S+
Molecular Weight336.39 g/mol
Exact Mass336.07
IUPAC Name2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid
SMILESCN1C(=O)c2cccc3cccc(c23)[S+]1c1ccccc1C(=O)O
InChIInChI=1S/C19H13NO3S/c1-20-18(21)14-9-4-6-12-7-5-11-16(17(12)14)24(20)15-10-3-2-8-13(15)19(22)23/h2-11H,1H3/p+1
InChIKeyOHSNABJYSPTIDS-UHFFFAOYSA-O
XLogP3.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid?
The IUPAC name of 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid (CID 2801963) is 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid.
What is the SMILES notation for 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid?
The canonical SMILES for 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid is CN1C(=O)c2cccc3cccc(c23)[S+]1c1ccccc1C(=O)O.
What is the InChIKey of 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid?
The InChIKey is OHSNABJYSPTIDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13NO3S/c1-20-18(21)14-9-4-6-12-7-5-11-16(17(12)14)24(20)15-10-3-2-8-13(15)19(22)23/h2-11H,1H3/p+1.
What are the key properties of 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid?
2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid is sourced from PubChem (CID 2801963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).