11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

C14H9N3O2S2 — CID 845766

IUPAC11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
SMILESCc1cc(-c2cccs2)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C14H9N3O2S2/c1-6-5-7(8-3-2-4-20-8)9-10-11(21-13(9)15-6)12(18)17-14(19)16-10/h2-5H,1H3,(H2,16,17,18,19)
InChIKeyPGRAQLFZSOLKJK-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.86
Rot. Bonds1

About 11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (PubChem CID 845766) has the molecular formula C14H9N3O2S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.

Molecular Properties

Compound Name11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
PubChem CID845766
Molecular FormulaC14H9N3O2S2
Molecular Weight315.38 g/mol
Exact Mass315.01
IUPAC Name11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
SMILESCc1cc(-c2cccs2)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C14H9N3O2S2/c1-6-5-7(8-3-2-4-20-8)9-10-11(21-13(9)15-6)12(18)17-14(19)16-10/h2-5H,1H3,(H2,16,17,18,19)
InChIKeyPGRAQLFZSOLKJK-UHFFFAOYSA-N
XLogP2.86
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The IUPAC name of 11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (CID 845766) is 11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.
What is the SMILES notation for 11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The canonical SMILES for 11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is Cc1cc(-c2cccs2)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The InChIKey is PGRAQLFZSOLKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2S2/c1-6-5-7(8-3-2-4-20-8)9-10-11(21-13(9)15-6)12(18)17-14(19)16-10/h2-5H,1H3,(H2,16,17,18,19).
What are the key properties of 11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione has a molecular weight of 315.38 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-13-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is sourced from PubChem (CID 845766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).