5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one

C21H14ClN3O2S — CID 23764726

IUPAC5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one
SMILESCOc1ccc(-c2csc3nc4c(cnc5c(C)c(Cl)ccc54)c(=O)n23)cc1
InChIInChI=1S/C21H14ClN3O2S/c1-11-16(22)8-7-14-18(11)23-9-15-19(14)24-21-25(20(15)26)17(10-28-21)12-3-5-13(27-2)6-4-12/h3-10H,1-2H3
InChIKeyFUHXPDWPCDSTDF-UHFFFAOYSA-N
MW407.88 g/mol
LogP5.09
Rot. Bonds2

About 5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one

5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one (PubChem CID 23764726) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is 5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one.

Molecular Properties

Compound Name5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one
PubChem CID23764726
Molecular FormulaC21H14ClN3O2S
Molecular Weight407.88 g/mol
Exact Mass407.05
IUPAC Name5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one
SMILESCOc1ccc(-c2csc3nc4c(cnc5c(C)c(Cl)ccc54)c(=O)n23)cc1
InChIInChI=1S/C21H14ClN3O2S/c1-11-16(22)8-7-14-18(11)23-9-15-19(14)24-21-25(20(15)26)17(10-28-21)12-3-5-13(27-2)6-4-12/h3-10H,1-2H3
InChIKeyFUHXPDWPCDSTDF-UHFFFAOYSA-N
XLogP5.09
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one?
The IUPAC name of 5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one (CID 23764726) is 5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one.
What is the SMILES notation for 5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one?
The canonical SMILES for 5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one is COc1ccc(-c2csc3nc4c(cnc5c(C)c(Cl)ccc54)c(=O)n23)cc1.
What is the InChIKey of 5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one?
The InChIKey is FUHXPDWPCDSTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c1-11-16(22)8-7-14-18(11)23-9-15-19(14)24-21-25(20(15)26)17(10-28-21)12-3-5-13(27-2)6-4-12/h3-10H,1-2H3.
What are the key properties of 5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one?
5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one has a molecular weight of 407.88 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one is sourced from PubChem (CID 23764726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).