ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate

C19H18ClN2O3S+ — CID 19438722

IUPACethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate
SMILESCCOC(=O)C1CCc2c1sc1c2C[N+](=O)NC=C1c1ccccc1Cl
InChIInChI=1S/C19H18ClN2O3S/c1-2-25-19(23)13-8-7-12-15-10-22(24)21-9-14(18(15)26-17(12)13)11-5-3-4-6-16(11)20/h3-6,9,13H,2,7-8,10H2,1H3,(H,21,24)/q+1
InChIKeyXTBPDFQGFOGYIN-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.18
Rot. Bonds3

About ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate

ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate (PubChem CID 19438722) has the molecular formula C19H18ClN2O3S+ and a molecular weight of 389.88 g/mol. Its IUPAC name is ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate
PubChem CID19438722
Molecular FormulaC19H18ClN2O3S+
Molecular Weight389.88 g/mol
Exact Mass389.07
IUPAC Nameethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate
SMILESCCOC(=O)C1CCc2c1sc1c2C[N+](=O)NC=C1c1ccccc1Cl
InChIInChI=1S/C19H18ClN2O3S/c1-2-25-19(23)13-8-7-12-15-10-22(24)21-9-14(18(15)26-17(12)13)11-5-3-4-6-16(11)20/h3-6,9,13H,2,7-8,10H2,1H3,(H,21,24)/q+1
InChIKeyXTBPDFQGFOGYIN-UHFFFAOYSA-N
XLogP4.18
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate?
The IUPAC name of ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate (CID 19438722) is ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate.
What is the SMILES notation for ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate?
The canonical SMILES for ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate is CCOC(=O)C1CCc2c1sc1c2C[N+](=O)NC=C1c1ccccc1Cl.
What is the InChIKey of ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate?
The InChIKey is XTBPDFQGFOGYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN2O3S/c1-2-25-19(23)13-8-7-12-15-10-22(24)21-9-14(18(15)26-17(12)13)11-5-3-4-6-16(11)20/h3-6,9,13H,2,7-8,10H2,1H3,(H,21,24)/q+1.
What are the key properties of ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate?
ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate has a molecular weight of 389.88 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(2-chlorophenyl)-12-oxo-7-thia-11-aza-12-azoniatricyclo[6.5.0.02,6]trideca-1(8),2(6),9-triene-5-carboxylate is sourced from PubChem (CID 19438722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).