15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide

C18H14N4O2S — CID 45104986

IUPAC15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide
SMILESCCN1c2ccccc2-c2c(cnc3nc4ccccc4n23)S1(=O)=O
InChIInChI=1S/C18H14N4O2S/c1-2-21-14-9-5-3-7-12(14)17-16(25(21,23)24)11-19-18-20-13-8-4-6-10-15(13)22(17)18/h3-11H,2H2,1H3
InChIKeyJWBBVQJNWFPEMS-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.08
Rot. Bonds1

About 15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide

15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide (PubChem CID 45104986) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide.

Molecular Properties

Compound Name15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide
PubChem CID45104986
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide
SMILESCCN1c2ccccc2-c2c(cnc3nc4ccccc4n23)S1(=O)=O
InChIInChI=1S/C18H14N4O2S/c1-2-21-14-9-5-3-7-12(14)17-16(25(21,23)24)11-19-18-20-13-8-4-6-10-15(13)22(17)18/h3-11H,2H2,1H3
InChIKeyJWBBVQJNWFPEMS-UHFFFAOYSA-N
XLogP3.08
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide?
The IUPAC name of 15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide (CID 45104986) is 15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide.
What is the SMILES notation for 15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide?
The canonical SMILES for 15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide is CCN1c2ccccc2-c2c(cnc3nc4ccccc4n23)S1(=O)=O.
What is the InChIKey of 15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide?
The InChIKey is JWBBVQJNWFPEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-2-21-14-9-5-3-7-12(14)17-16(25(21,23)24)11-19-18-20-13-8-4-6-10-15(13)22(17)18/h3-11H,2H2,1H3.
What are the key properties of 15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide?
15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide has a molecular weight of 350.40 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethyl-14λ6-thia-2,9,11,15-tetrazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,16,18,20-nonaene 14,14-dioxide is sourced from PubChem (CID 45104986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).