8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate

C23H15NO3S — CID 4311862

IUPAC8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate
SMILESCN1C(=O)c2cccc3cccc(c23)[S+]1c1cccc2cccc(C(=O)[O-])c12
InChIInChI=1S/C23H15NO3S/c1-24-22(25)16-10-2-6-14-8-4-12-18(20(14)16)28(24)19-13-5-9-15-7-3-11-17(21(15)19)23(26)27/h2-13H,1H3
InChIKeyYQCYSQIEFONMCI-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.39
Rot. Bonds2

About 8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate

8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate (PubChem CID 4311862) has the molecular formula C23H15NO3S and a molecular weight of 385.44 g/mol. Its IUPAC name is 8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate.

Molecular Properties

Compound Name8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate
PubChem CID4311862
Molecular FormulaC23H15NO3S
Molecular Weight385.44 g/mol
Exact Mass385.08
IUPAC Name8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate
SMILESCN1C(=O)c2cccc3cccc(c23)[S+]1c1cccc2cccc(C(=O)[O-])c12
InChIInChI=1S/C23H15NO3S/c1-24-22(25)16-10-2-6-14-8-4-12-18(20(14)16)28(24)19-13-5-9-15-7-3-11-17(21(15)19)23(26)27/h2-13H,1H3
InChIKeyYQCYSQIEFONMCI-UHFFFAOYSA-N
XLogP3.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate?
The IUPAC name of 8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate (CID 4311862) is 8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate.
What is the SMILES notation for 8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate?
The canonical SMILES for 8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate is CN1C(=O)c2cccc3cccc(c23)[S+]1c1cccc2cccc(C(=O)[O-])c12.
What is the InChIKey of 8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate?
The InChIKey is YQCYSQIEFONMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO3S/c1-24-22(25)16-10-2-6-14-8-4-12-18(20(14)16)28(24)19-13-5-9-15-7-3-11-17(21(15)19)23(26)27/h2-13H,1H3.
What are the key properties of 8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate?
8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 4311862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).