17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one

C15H10N6OS — CID 2943210

IUPAC17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one
SMILESCc1sc2nc3c4ccccc4c4nnnn4n3c(=O)c2c1C
InChIInChI=1S/C15H10N6OS/c1-7-8(2)23-14-11(7)15(22)20-12(16-14)9-5-3-4-6-10(9)13-17-18-19-21(13)20/h3-6H,1-2H3
InChIKeyRZINTXFAINXRCC-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.12
Rot. Bonds

About 17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one

17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one (PubChem CID 2943210) has the molecular formula C15H10N6OS and a molecular weight of 322.35 g/mol. Its IUPAC name is 17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one.

Molecular Properties

Compound Name17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one
PubChem CID2943210
Molecular FormulaC15H10N6OS
Molecular Weight322.35 g/mol
Exact Mass322.06
IUPAC Name17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one
SMILESCc1sc2nc3c4ccccc4c4nnnn4n3c(=O)c2c1C
InChIInChI=1S/C15H10N6OS/c1-7-8(2)23-14-11(7)15(22)20-12(16-14)9-5-3-4-6-10(9)13-17-18-19-21(13)20/h3-6H,1-2H3
InChIKeyRZINTXFAINXRCC-UHFFFAOYSA-N
XLogP2.12
TPSA77.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one?
The IUPAC name of 17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one (CID 2943210) is 17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one.
What is the SMILES notation for 17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one?
The canonical SMILES for 17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one is Cc1sc2nc3c4ccccc4c4nnnn4n3c(=O)c2c1C.
What is the InChIKey of 17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one?
The InChIKey is RZINTXFAINXRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6OS/c1-7-8(2)23-14-11(7)15(22)20-12(16-14)9-5-3-4-6-10(9)13-17-18-19-21(13)20/h3-6H,1-2H3.
What are the key properties of 17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one?
17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one has a molecular weight of 322.35 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dimethyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one is sourced from PubChem (CID 2943210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).