3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene

C16H13N3S2 — CID 139220518

IUPAC3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene
SMILESC1=NC2=C(CCSc3c2sc2ccccc32)C2=NCCN12
InChIInChI=1S/C16H13N3S2/c1-2-4-12-10(3-1)14-15(21-12)13-11(5-8-20-14)16-17-6-7-19(16)9-18-13/h1-4,9H,5-8H2
InChIKeyROLUGYQBGLLTKG-UHFFFAOYSA-N
MW311.44 g/mol
LogP3.86
Rot. Bonds

About 3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene

3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene (PubChem CID 139220518) has the molecular formula C16H13N3S2 and a molecular weight of 311.44 g/mol. Its IUPAC name is 3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene.

Molecular Properties

Compound Name3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene
PubChem CID139220518
Molecular FormulaC16H13N3S2
Molecular Weight311.44 g/mol
Exact Mass311.06
IUPAC Name3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene
SMILESC1=NC2=C(CCSc3c2sc2ccccc32)C2=NCCN12
InChIInChI=1S/C16H13N3S2/c1-2-4-12-10(3-1)14-15(21-12)13-11(5-8-20-14)16-17-6-7-19(16)9-18-13/h1-4,9H,5-8H2
InChIKeyROLUGYQBGLLTKG-UHFFFAOYSA-N
XLogP3.86
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene?
The IUPAC name of 3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene (CID 139220518) is 3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene.
What is the SMILES notation for 3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene?
The canonical SMILES for 3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene is C1=NC2=C(CCSc3c2sc2ccccc32)C2=NCCN12.
What is the InChIKey of 3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene?
The InChIKey is ROLUGYQBGLLTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S2/c1-2-4-12-10(3-1)14-15(21-12)13-11(5-8-20-14)16-17-6-7-19(16)9-18-13/h1-4,9H,5-8H2.
What are the key properties of 3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene?
3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene has a molecular weight of 311.44 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dithia-16,19,21-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2(10),4,6,8,15,20-heptaene is sourced from PubChem (CID 139220518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).