6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one

C14H9N3OS — CID 155937259

IUPAC6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one
SMILESCc1ccc2nc3ccc4ncsc4c3c(=O)n2c1
InChIInChI=1S/C14H9N3OS/c1-8-2-5-11-16-9-3-4-10-13(19-7-15-10)12(9)14(18)17(11)6-8/h2-7H,1H3
InChIKeyMSZGWFYUVWVBFD-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.77
Rot. Bonds

About 6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one

6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one (PubChem CID 155937259) has the molecular formula C14H9N3OS and a molecular weight of 267.31 g/mol. Its IUPAC name is 6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one.

Molecular Properties

Compound Name6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one
PubChem CID155937259
Molecular FormulaC14H9N3OS
Molecular Weight267.31 g/mol
Exact Mass267.05
IUPAC Name6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one
SMILESCc1ccc2nc3ccc4ncsc4c3c(=O)n2c1
InChIInChI=1S/C14H9N3OS/c1-8-2-5-11-16-9-3-4-10-13(19-7-15-10)12(9)14(18)17(11)6-8/h2-7H,1H3
InChIKeyMSZGWFYUVWVBFD-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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one?
The IUPAC name of 6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one (CID 155937259) is 6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one.
What is the SMILES notation for 6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one?
The canonical SMILES for 6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one is Cc1ccc2nc3ccc4ncsc4c3c(=O)n2c1.
What is the InChIKey of 6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one?
The InChIKey is MSZGWFYUVWVBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3OS/c1-8-2-5-11-16-9-3-4-10-13(19-7-15-10)12(9)14(18)17(11)6-8/h2-7H,1H3.
What are the key properties of 6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one?
6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-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 6-methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one is sourced from PubChem (CID 155937259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).