11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C12H6N4OS2 — CID 135699650

IUPAC11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]nnc2c1sc1nc(-c3cccs3)ccc12
InChIInChI=1S/C12H6N4OS2/c17-11-10-9(14-16-15-11)6-3-4-7(13-12(6)19-10)8-2-1-5-18-8/h1-5H,(H,14,15,17)
InChIKeyBVLNHGJOWFISFB-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.66
Rot. Bonds1

About 11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 135699650) has the molecular formula C12H6N4OS2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID135699650
Molecular FormulaC12H6N4OS2
Molecular Weight286.34 g/mol
Exact Mass286.00
IUPAC Name11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]nnc2c1sc1nc(-c3cccs3)ccc12
InChIInChI=1S/C12H6N4OS2/c17-11-10-9(14-16-15-11)6-3-4-7(13-12(6)19-10)8-2-1-5-18-8/h1-5H,(H,14,15,17)
InChIKeyBVLNHGJOWFISFB-UHFFFAOYSA-N
XLogP2.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Related Compounds

4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole
CID 100936204
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CID 135797555
2,6-bis[5-[6-[5-(6-thiophen-2-yl-2-pyridinyl)thiophen-2-yl]-2-pyridinyl]thiophen-2-yl]pyridine
CID 102326398
5-thiophen-2-yl-1H-triazin-6-one
CID 141174792
N-(2-chloro-4-methylphenyl)-2-(6-oxo-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 53039180
N-[[(2R)-oxolan-2-yl]methyl]-2-(6-oxo-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 92883486
13-methyl-11-thiophen-2-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 143172141
3-amino-N-(4-phosphanylphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 170044369
8-phenyl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 136679884
6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54682086
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 1003782
4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one
CID 11644781

Frequently Asked Questions

What is the IUPAC name of 11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 135699650) is 11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=c1[nH]nnc2c1sc1nc(-c3cccs3)ccc12.
What is the InChIKey of 11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is BVLNHGJOWFISFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4OS2/c17-11-10-9(14-16-15-11)6-3-4-7(13-12(6)19-10)8-2-1-5-18-8/h1-5H,(H,14,15,17).
What are the key properties of 11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 286.34 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 135699650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).