8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene

C24H21NO2S — CID 139038132

IUPAC8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene
SMILESCOc1cc(OC)cc(-c2nc3ccc4ccccc4c3c3c2CSCC3)c1
InChIInChI=1S/C24H21NO2S/c1-26-17-11-16(12-18(13-17)27-2)24-21-14-28-10-9-20(21)23-19-6-4-3-5-15(19)7-8-22(23)25-24/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyJZUZNUJIZAACNS-UHFFFAOYSA-N
MW387.50 g/mol
LogP5.86
Rot. Bonds3

About 8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene

8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene (PubChem CID 139038132) has the molecular formula C24H21NO2S and a molecular weight of 387.50 g/mol. Its IUPAC name is 8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene.

Molecular Properties

Compound Name8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene
PubChem CID139038132
Molecular FormulaC24H21NO2S
Molecular Weight387.50 g/mol
Exact Mass387.13
IUPAC Name8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene
SMILESCOc1cc(OC)cc(-c2nc3ccc4ccccc4c3c3c2CSCC3)c1
InChIInChI=1S/C24H21NO2S/c1-26-17-11-16(12-18(13-17)27-2)24-21-14-28-10-9-20(21)23-19-6-4-3-5-15(19)7-8-22(23)25-24/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyJZUZNUJIZAACNS-UHFFFAOYSA-N
XLogP5.86
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene?
The IUPAC name of 8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene (CID 139038132) is 8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene.
What is the SMILES notation for 8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene?
The canonical SMILES for 8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene is COc1cc(OC)cc(-c2nc3ccc4ccccc4c3c3c2CSCC3)c1.
What is the InChIKey of 8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene?
The InChIKey is JZUZNUJIZAACNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2S/c1-26-17-11-16(12-18(13-17)27-2)24-21-14-28-10-9-20(21)23-19-6-4-3-5-15(19)7-8-22(23)25-24/h3-8,11-13H,9-10,14H2,1-2H3.
What are the key properties of 8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene?
8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene has a molecular weight of 387.50 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethoxyphenyl)-5-thia-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),8,11,13,15,17-heptaene is sourced from PubChem (CID 139038132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).