11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one

C26H19N3O4S — CID 4908771

IUPAC11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
SMILESCOc1cc(-c2nc3sc4ccccc4c(=O)c3c3nc4ccccc4n23)cc(OC)c1OC
InChIInChI=1S/C26H19N3O4S/c1-31-18-12-14(13-19(32-2)23(18)33-3)24-28-26-21(22(30)15-8-4-7-11-20(15)34-26)25-27-16-9-5-6-10-17(16)29(24)25/h4-13H,1-3H3
InChIKeyBIKVMRUGFKOXJF-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.30
Rot. Bonds4

About 11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one

11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one (PubChem CID 4908771) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is 11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one.

Molecular Properties

Compound Name11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
PubChem CID4908771
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC Name11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
SMILESCOc1cc(-c2nc3sc4ccccc4c(=O)c3c3nc4ccccc4n23)cc(OC)c1OC
InChIInChI=1S/C26H19N3O4S/c1-31-18-12-14(13-19(32-2)23(18)33-3)24-28-26-21(22(30)15-8-4-7-11-20(15)34-26)25-27-16-9-5-6-10-17(16)29(24)25/h4-13H,1-3H3
InChIKeyBIKVMRUGFKOXJF-UHFFFAOYSA-N
XLogP5.30
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4971786
1-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 888632
14-methyl-11-phenyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4910195
10-methyl-3-propyl-2-(3,4,5-trimethoxyphenyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 2034555
14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4911103
1,3-dimethoxy-2-methylthioxanthen-9-one
CID 175537733
6-(4-methoxyphenyl)benzimidazolo[1,2-c]quinazoline
CID 12826322
3-amino-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 777426
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole
CID 132502019
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1128770

Frequently Asked Questions

What is the IUPAC name of 11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The IUPAC name of 11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one (CID 4908771) is 11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one.
What is the SMILES notation for 11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The canonical SMILES for 11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one is COc1cc(-c2nc3sc4ccccc4c(=O)c3c3nc4ccccc4n23)cc(OC)c1OC.
What is the InChIKey of 11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The InChIKey is BIKVMRUGFKOXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S/c1-31-18-12-14(13-19(32-2)23(18)33-3)24-28-26-21(22(30)15-8-4-7-11-20(15)34-26)25-27-16-9-5-6-10-17(16)29(24)25/h4-13H,1-3H3.
What are the key properties of 11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one has a molecular weight of 469.52 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one is sourced from PubChem (CID 4908771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).