4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

C24H20ClNO2S — CID 11058915

IUPAC4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESCOc1ccc(C2CC3(c4ccccc4)C(Cl)C(=O)N3c3ccccc3S2)cc1
InChIInChI=1S/C24H20ClNO2S/c1-28-18-13-11-16(12-14-18)21-15-24(17-7-3-2-4-8-17)22(25)23(27)26(24)19-9-5-6-10-20(19)29-21/h2-14,21-22H,15H2,1H3
InChIKeyYBOOTJTWCIRRTE-UHFFFAOYSA-N
MW421.95 g/mol
LogP5.78
Rot. Bonds3

About 4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (PubChem CID 11058915) has the molecular formula C24H20ClNO2S and a molecular weight of 421.95 g/mol. Its IUPAC name is 4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.

Molecular Properties

Compound Name4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
PubChem CID11058915
Molecular FormulaC24H20ClNO2S
Molecular Weight421.95 g/mol
Exact Mass421.09
IUPAC Name4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESCOc1ccc(C2CC3(c4ccccc4)C(Cl)C(=O)N3c3ccccc3S2)cc1
InChIInChI=1S/C24H20ClNO2S/c1-28-18-13-11-16(12-14-18)21-15-24(17-7-3-2-4-8-17)22(25)23(27)26(24)19-9-5-6-10-20(19)29-21/h2-14,21-22H,15H2,1H3
InChIKeyYBOOTJTWCIRRTE-UHFFFAOYSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The IUPAC name of 4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (CID 11058915) is 4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.
What is the SMILES notation for 4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The canonical SMILES for 4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is COc1ccc(C2CC3(c4ccccc4)C(Cl)C(=O)N3c3ccccc3S2)cc1.
What is the InChIKey of 4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The InChIKey is YBOOTJTWCIRRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO2S/c1-28-18-13-11-16(12-14-18)21-15-24(17-7-3-2-4-8-17)22(25)23(27)26(24)19-9-5-6-10-20(19)29-21/h2-14,21-22H,15H2,1H3.
What are the key properties of 4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one has a molecular weight of 421.95 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 11058915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).