5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C14H12N2O2S2 — CID 47175611

IUPAC5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCS4)o1
InChIInChI=1S/C14H12N2O2S2/c1-7-4-5-9(18-7)11-15-12(17)10-8-3-2-6-19-14(8)20-13(10)16-11/h4-5H,2-3,6H2,1H3,(H,15,16,17)
InChIKeyVGJHJYAIQIOSEL-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.59
Rot. Bonds1

About 5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 47175611) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID47175611
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCS4)o1
InChIInChI=1S/C14H12N2O2S2/c1-7-4-5-9(18-7)11-15-12(17)10-8-3-2-6-19-14(8)20-13(10)16-11/h4-5H,2-3,6H2,1H3,(H,15,16,17)
InChIKeyVGJHJYAIQIOSEL-UHFFFAOYSA-N
XLogP3.59
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 47175611) is 5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is Cc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCS4)o1.
What is the InChIKey of 5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is VGJHJYAIQIOSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c1-7-4-5-9(18-7)11-15-12(17)10-8-3-2-6-19-14(8)20-13(10)16-11/h4-5H,2-3,6H2,1H3,(H,15,16,17).
What are the key properties of 5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 304.40 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 47175611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).