4-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

C14H9N3OS — CID 23824058

IUPAC4-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
SMILESCc1ccc2ncc3c(=O)n4ccsc4nc3c2c1
InChIInChI=1S/C14H9N3OS/c1-8-2-3-11-9(6-8)12-10(7-15-11)13(18)17-4-5-19-14(17)16-12/h2-7H,1H3
InChIKeyPYUYACWXTKZUEQ-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.77
Rot. Bonds

About 4-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

4-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 23824058) has the molecular formula C14H9N3OS and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-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 Name4-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 CID23824058
Molecular FormulaC14H9N3OS
Molecular Weight267.31 g/mol
Exact Mass267.05
IUPAC Name4-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
SMILESCc1ccc2ncc3c(=O)n4ccsc4nc3c2c1
InChIInChI=1S/C14H9N3OS/c1-8-2-3-11-9(6-8)12-10(7-15-11)13(18)17-4-5-19-14(17)16-12/h2-7H,1H3
InChIKeyPYUYACWXTKZUEQ-UHFFFAOYSA-N
XLogP2.77
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-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 4-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 23824058) is 4-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 4-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 4-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 Cc1ccc2ncc3c(=O)n4ccsc4nc3c2c1.
What is the InChIKey of 4-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 PYUYACWXTKZUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3OS/c1-8-2-3-11-9(6-8)12-10(7-15-11)13(18)17-4-5-19-14(17)16-12/h2-7H,1H3.
What are the key properties of 4-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?
4-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 267.31 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-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 23824058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).