13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one

C21H15N3O2S — CID 23880567

IUPAC13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one
SMILESCCOc1ccc(-c2csc3nc4c(cnc5ccccc54)c(=O)n23)cc1
InChIInChI=1S/C21H15N3O2S/c1-2-26-14-9-7-13(8-10-14)18-12-27-21-23-19-15-5-3-4-6-17(15)22-11-16(19)20(25)24(18)21/h3-12H,2H2,1H3
InChIKeyDURXXLZUWXOUHU-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.52
Rot. Bonds3

About 13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one

13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one (PubChem CID 23880567) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one.

Molecular Properties

Compound Name13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one
PubChem CID23880567
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one
SMILESCCOc1ccc(-c2csc3nc4c(cnc5ccccc54)c(=O)n23)cc1
InChIInChI=1S/C21H15N3O2S/c1-2-26-14-9-7-13(8-10-14)18-12-27-21-23-19-15-5-3-4-6-17(15)22-11-16(19)20(25)24(18)21/h3-12H,2H2,1H3
InChIKeyDURXXLZUWXOUHU-UHFFFAOYSA-N
XLogP4.52
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one?
The IUPAC name of 13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one (CID 23880567) is 13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one.
What is the SMILES notation for 13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one?
The canonical SMILES for 13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one is CCOc1ccc(-c2csc3nc4c(cnc5ccccc54)c(=O)n23)cc1.
What is the InChIKey of 13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one?
The InChIKey is DURXXLZUWXOUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S/c1-2-26-14-9-7-13(8-10-14)18-12-27-21-23-19-15-5-3-4-6-17(15)22-11-16(19)20(25)24(18)21/h3-12H,2H2,1H3.
What are the key properties of 13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one?
13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one has a molecular weight of 373.44 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-ethoxyphenyl)-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one is sourced from PubChem (CID 23880567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).