11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C12H9N3O2S — CID 2818965

IUPAC11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3cc(-c4ccco4)[nH]n13)CSC2
InChIInChI=1S/C12H9N3O2S/c16-12-7-5-18-6-9(7)13-11-4-8(14-15(11)12)10-2-1-3-17-10/h1-4,14H,5-6H2
InChIKeyTWQOYSLSDQJDDJ-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.03
Rot. Bonds1

About 11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 2818965) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID2818965
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3cc(-c4ccco4)[nH]n13)CSC2
InChIInChI=1S/C12H9N3O2S/c16-12-7-5-18-6-9(7)13-11-4-8(14-15(11)12)10-2-1-3-17-10/h1-4,14H,5-6H2
InChIKeyTWQOYSLSDQJDDJ-UHFFFAOYSA-N
XLogP2.03
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 2818965) is 11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is O=c1c2c(nc3cc(-c4ccco4)[nH]n13)CSC2.
What is the InChIKey of 11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is TWQOYSLSDQJDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c16-12-7-5-18-6-9(7)13-11-4-8(14-15(11)12)10-2-1-3-17-10/h1-4,14H,5-6H2.
What are the key properties of 11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 259.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 2818965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).