17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

C17H12N2S — CID 118933081

IUPAC17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCc1ccc2c3c1c1ccccc1c1ncc(n13)CS2
InChIInChI=1S/C17H12N2S/c1-10-6-7-14-16-15(10)12-4-2-3-5-13(12)17-18-8-11(9-20-14)19(16)17/h2-8H,9H2,1H3
InChIKeyQKHPDICUDPZNPL-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.55
Rot. Bonds

About 17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (PubChem CID 118933081) has the molecular formula C17H12N2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.

Molecular Properties

Compound Name17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
PubChem CID118933081
Molecular FormulaC17H12N2S
Molecular Weight276.36 g/mol
Exact Mass276.07
IUPAC Name17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCc1ccc2c3c1c1ccccc1c1ncc(n13)CS2
InChIInChI=1S/C17H12N2S/c1-10-6-7-14-16-15(10)12-4-2-3-5-13(12)17-18-8-11(9-20-14)19(16)17/h2-8H,9H2,1H3
InChIKeyQKHPDICUDPZNPL-UHFFFAOYSA-N
XLogP4.55
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The IUPAC name of 17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (CID 118933081) is 17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.
What is the SMILES notation for 17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The canonical SMILES for 17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is Cc1ccc2c3c1c1ccccc1c1ncc(n13)CS2.
What is the InChIKey of 17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The InChIKey is QKHPDICUDPZNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2S/c1-10-6-7-14-16-15(10)12-4-2-3-5-13(12)17-18-8-11(9-20-14)19(16)17/h2-8H,9H2,1H3.
What are the key properties of 17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene has a molecular weight of 276.36 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is sourced from PubChem (CID 118933081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).