19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one

C18H14N6OS — CID 2928189

IUPAC19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one
SMILESCC1CCc2c(sc3nc4c5ccccc5c5nnnn5n4c(=O)c23)C1
InChIInChI=1S/C18H14N6OS/c1-9-6-7-12-13(8-9)26-17-14(12)18(25)23-15(19-17)10-4-2-3-5-11(10)16-20-21-22-24(16)23/h2-5,9H,6-8H2,1H3
InChIKeyWIJLGBJDQYMGNE-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.62
Rot. Bonds

About 19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one

19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one (PubChem CID 2928189) has the molecular formula C18H14N6OS and a molecular weight of 362.42 g/mol. Its IUPAC name is 19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one.

Molecular Properties

Compound Name19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one
PubChem CID2928189
Molecular FormulaC18H14N6OS
Molecular Weight362.42 g/mol
Exact Mass362.09
IUPAC Name19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one
SMILESCC1CCc2c(sc3nc4c5ccccc5c5nnnn5n4c(=O)c23)C1
InChIInChI=1S/C18H14N6OS/c1-9-6-7-12-13(8-9)26-17-14(12)18(25)23-15(19-17)10-4-2-3-5-11(10)16-20-21-22-24(16)23/h2-5,9H,6-8H2,1H3
InChIKeyWIJLGBJDQYMGNE-UHFFFAOYSA-N
XLogP2.62
TPSA77.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one?
The IUPAC name of 19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one (CID 2928189) is 19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one.
What is the SMILES notation for 19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one?
The canonical SMILES for 19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one is CC1CCc2c(sc3nc4c5ccccc5c5nnnn5n4c(=O)c23)C1.
What is the InChIKey of 19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one?
The InChIKey is WIJLGBJDQYMGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6OS/c1-9-6-7-12-13(8-9)26-17-14(12)18(25)23-15(19-17)10-4-2-3-5-11(10)16-20-21-22-24(16)23/h2-5,9H,6-8H2,1H3.
What are the key properties of 19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one?
19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one has a molecular weight of 362.42 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one is sourced from PubChem (CID 2928189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).