7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine

C18H15N3S3 — CID 139212091

IUPAC7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCC1(CC)c2ccsc2-c2sc(-c3cncc4nsnc34)cc21
InChIInChI=1S/C18H15N3S3/c1-3-18(4-2)11-5-6-22-16(11)17-12(18)7-14(23-17)10-8-19-9-13-15(10)21-24-20-13/h5-9H,3-4H2,1-2H3
InChIKeyBWSGMRJVDVBMTN-UHFFFAOYSA-N
MW369.54 g/mol
LogP5.96
Rot. Bonds3

About 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine

7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 139212091) has the molecular formula C18H15N3S3 and a molecular weight of 369.54 g/mol. Its IUPAC name is 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID139212091
Molecular FormulaC18H15N3S3
Molecular Weight369.54 g/mol
Exact Mass369.04
IUPAC Name7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCC1(CC)c2ccsc2-c2sc(-c3cncc4nsnc34)cc21
InChIInChI=1S/C18H15N3S3/c1-3-18(4-2)11-5-6-22-16(11)17-12(18)7-14(23-17)10-8-19-9-13-15(10)21-24-20-13/h5-9H,3-4H2,1-2H3
InChIKeyBWSGMRJVDVBMTN-UHFFFAOYSA-N
XLogP5.96
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.54
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 139212091) is 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine is CCC1(CC)c2ccsc2-c2sc(-c3cncc4nsnc34)cc21.
What is the InChIKey of 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is BWSGMRJVDVBMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3S3/c1-3-18(4-2)11-5-6-22-16(11)17-12(18)7-14(23-17)10-8-19-9-13-15(10)21-24-20-13/h5-9H,3-4H2,1-2H3.
What are the key properties of 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine?
7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 369.54 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 139212091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).