12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

C9H7ClN2S — CID 789817

IUPAC12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESClc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C9H7ClN2S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2
InChIKeyJKXJMJPJOYMQSK-UHFFFAOYSA-N
MW210.69 g/mol
LogP2.83
Rot. Bonds

About 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (PubChem CID 789817) has the molecular formula C9H7ClN2S and a molecular weight of 210.69 g/mol. Its IUPAC name is 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.

Molecular Properties

Compound Name12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
PubChem CID789817
Molecular FormulaC9H7ClN2S
Molecular Weight210.69 g/mol
Exact Mass210.00
IUPAC Name12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESClc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C9H7ClN2S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2
InChIKeyJKXJMJPJOYMQSK-UHFFFAOYSA-N
XLogP2.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Chloro-5-(4-chlorophenyl)thieno(2,3-d)pyrimidine
CID 708755
4-Chloro-5-(4-fluorophenyl)thieno(2,3-d)pyrimidine
CID 2782911
5,6-Dimethylthieno(2,3-d)pyrimidin-4-amine
CID 290232
5,6,7,8-Tetrahydrobenzo(4,5)thieno(2,3-d)pyrimidin-4-amine
CID 258149
4-Chloro-5-phenylthieno[2,3-d]pyrimidine
CID 708730
(2,3-Dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-4-yl)-hydrazine
CID 722717
5,6-Dimethyl-4-(methylsulfanyl)thieno[2,3-D]pyrimidine
CID 865968
7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 405801
4-Chloro-5-(4-methylphenyl)thieno(2,3-d)pyrimidine
CID 708732
4-Chloro-5,6-dimethylthieno(2,3-d)pyrimidine
CID 290212
3-Chloro-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene
CID 699515
12-Chloro-10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene
CID 3564263

Frequently Asked Questions

What is the IUPAC name of 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The IUPAC name of 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (CID 789817) is 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.
What is the SMILES notation for 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The canonical SMILES for 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is Clc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The InChIKey is JKXJMJPJOYMQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2.
What are the key properties of 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene has a molecular weight of 210.69 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is sourced from PubChem (CID 789817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).