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

C13H8N4O2S2 — CID 143172141

IUPAC13-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
SMILESCc1nc(-c2cccs2)nc2sc3c(=O)[nH]c(=O)[nH]c3c12
InChIInChI=1S/C13H8N4O2S2/c1-5-7-8-9(11(18)17-13(19)15-8)21-12(7)16-10(14-5)6-3-2-4-20-6/h2-4H,1H3,(H2,15,17,18,19)
InChIKeyXDGPXWXCGSSONS-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.26
Rot. Bonds1

About 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

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 (PubChem CID 143172141) has the molecular formula C13H8N4O2S2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID143172141
Molecular FormulaC13H8N4O2S2
Molecular Weight316.37 g/mol
Exact Mass316.01
IUPAC Name13-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
SMILESCc1nc(-c2cccs2)nc2sc3c(=O)[nH]c(=O)[nH]c3c12
InChIInChI=1S/C13H8N4O2S2/c1-5-7-8-9(11(18)17-13(19)15-8)21-12(7)16-10(14-5)6-3-2-4-20-6/h2-4H,1H3,(H2,15,17,18,19)
InChIKeyXDGPXWXCGSSONS-UHFFFAOYSA-N
XLogP2.26
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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CID 159638499
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
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4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538
11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 42647869
4,6-dithiophen-2-yl-1H-1,3,5-triazin-2-one
CID 137099069
6-hydroxy-11-thiophen-2-yl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54679258
6-methyl-2-pyridin-2-yl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
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(5,6-dimethyl-2-thiophen-2-ylpyrimidin-4-yl)hydrazine
CID 62250157
11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 42578402
5,6-dimethyl-N-propyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
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6-methyl-2-propyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
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11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 10021886

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2cccs2)nc2sc3c(=O)[nH]c(=O)[nH]c3c12.
What is the InChIKey of 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?
The InChIKey is XDGPXWXCGSSONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2S2/c1-5-7-8-9(11(18)17-13(19)15-8)21-12(7)16-10(14-5)6-3-2-4-20-6/h2-4H,1H3,(H2,15,17,18,19).
What are the key properties of 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?
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 has a molecular weight of 316.37 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143172141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).