methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate

C23H16NO2S+ — CID 27003564

IUPACmethyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate
SMILESCOC(=O)c1cc2cc3c4ccccc4ccc3[n+](-c3ccccc3)c2s1
InChIInChI=1S/C23H16NO2S/c1-26-23(25)21-14-16-13-19-18-10-6-5-7-15(18)11-12-20(19)24(22(16)27-21)17-8-3-2-4-9-17/h2-14H,1H3/q+1
InChIKeyNHSMNYBMFZHALE-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.27
Rot. Bonds2

About methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate

methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate (PubChem CID 27003564) has the molecular formula C23H16NO2S+ and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate.

Molecular Properties

Compound Namemethyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate
PubChem CID27003564
Molecular FormulaC23H16NO2S+
Molecular Weight370.45 g/mol
Exact Mass370.09
IUPAC Namemethyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate
SMILESCOC(=O)c1cc2cc3c4ccccc4ccc3[n+](-c3ccccc3)c2s1
InChIInChI=1S/C23H16NO2S/c1-26-23(25)21-14-16-13-19-18-10-6-5-7-15(18)11-12-20(19)24(22(16)27-21)17-8-3-2-4-9-17/h2-14H,1H3/q+1
InChIKeyNHSMNYBMFZHALE-UHFFFAOYSA-N
XLogP5.27
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate with MolForge

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Related Compounds

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CID 14065000
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247
methyl 2-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 151400269
methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate
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CID 102261293
methyl 5-methylsulfanyl-4-(naphthalene-1-carbonylamino)thiophene-2-carboxylate
CID 18537299
6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
CID 90080014
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
dimethyl picene-13,14-dicarboxylate
CID 101053496
methyl 1-isocyanatonaphthalene-2-carboxylate
CID 169355286

Frequently Asked Questions

What is the IUPAC name of methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate?
The IUPAC name of methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate (CID 27003564) is methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate.
What is the SMILES notation for methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate?
The canonical SMILES for methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate is COC(=O)c1cc2cc3c4ccccc4ccc3[n+](-c3ccccc3)c2s1.
What is the InChIKey of methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate?
The InChIKey is NHSMNYBMFZHALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16NO2S/c1-26-23(25)21-14-16-13-19-18-10-6-5-7-15(18)11-12-20(19)24(22(16)27-21)17-8-3-2-4-9-17/h2-14H,1H3/q+1.
What are the key properties of methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate?
methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-phenyl-13-thia-11-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxylate is sourced from PubChem (CID 27003564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).