14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene

C17H12N2S — CID 16638369

IUPAC14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene
SMILESc1ccc2c(c1)C1=NCCN1c1c-2sc2ccccc12
InChIInChI=1S/C17H12N2S/c1-2-6-12-11(5-1)16-15(19-10-9-18-17(12)19)13-7-3-4-8-14(13)20-16/h1-8H,9-10H2
InChIKeyQWAMZCJOFCQGGV-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.15
Rot. Bonds

About 14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene

14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene (PubChem CID 16638369) has the molecular formula C17H12N2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene.

Molecular Properties

Compound Name14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene
PubChem CID16638369
Molecular FormulaC17H12N2S
Molecular Weight276.36 g/mol
Exact Mass276.07
IUPAC Name14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene
SMILESc1ccc2c(c1)C1=NCCN1c1c-2sc2ccccc12
InChIInChI=1S/C17H12N2S/c1-2-6-12-11(5-1)16-15(19-10-9-18-17(12)19)13-7-3-4-8-14(13)20-16/h1-8H,9-10H2
InChIKeyQWAMZCJOFCQGGV-UHFFFAOYSA-N
XLogP4.15
TPSA15.60 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 ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene?
The IUPAC name of 14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene (CID 16638369) is 14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene.
What is the SMILES notation for 14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene?
The canonical SMILES for 14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene is c1ccc2c(c1)C1=NCCN1c1c-2sc2ccccc12.
What is the InChIKey of 14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene?
The InChIKey is QWAMZCJOFCQGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2S/c1-2-6-12-11(5-1)16-15(19-10-9-18-17(12)19)13-7-3-4-8-14(13)20-16/h1-8H,9-10H2.
What are the key properties of 14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene?
14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene has a molecular weight of 276.36 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-thia-2,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),5,7,9,11,15,17,19-octaene is sourced from PubChem (CID 16638369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).