4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one

C10H5N5O2S — CID 11492616

IUPAC4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one
SMILESO=c1[nH]ncc2c1nc1sc(-c3ccco3)nn12
InChIInChI=1S/C10H5N5O2S/c16-8-7-5(4-11-13-8)15-10(12-7)18-9(14-15)6-2-1-3-17-6/h1-4H,(H,13,16)
InChIKeyXHVKXSFCPCEZSN-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.29
Rot. Bonds1

About 4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one

4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one (PubChem CID 11492616) has the molecular formula C10H5N5O2S and a molecular weight of 259.25 g/mol. Its IUPAC name is 4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one.

Molecular Properties

Compound Name4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one
PubChem CID11492616
Molecular FormulaC10H5N5O2S
Molecular Weight259.25 g/mol
Exact Mass259.02
IUPAC Name4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one
SMILESO=c1[nH]ncc2c1nc1sc(-c3ccco3)nn12
InChIInChI=1S/C10H5N5O2S/c16-8-7-5(4-11-13-8)15-10(12-7)18-9(14-15)6-2-1-3-17-6/h1-4H,(H,13,16)
InChIKeyXHVKXSFCPCEZSN-UHFFFAOYSA-N
XLogP1.29
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one?
The IUPAC name of 4-(furan-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 11492616) is 4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one.
What is the SMILES notation for 4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one?
The canonical SMILES for 4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one is O=c1[nH]ncc2c1nc1sc(-c3ccco3)nn12.
What is the InChIKey of 4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one?
The InChIKey is XHVKXSFCPCEZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N5O2S/c16-8-7-5(4-11-13-8)15-10(12-7)18-9(14-15)6-2-1-3-17-6/h1-4H,(H,13,16).
What are the key properties of 4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one?
4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one has a molecular weight of 259.25 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one is sourced from PubChem (CID 11492616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).