5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C14H15N3O2S — CID 660001

IUPAC5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
InChIInChI=1S/C14H15N3O2S/c1-17-5-4-8-10(7-17)20-14-11(8)13(18)15-12(16-14)9-3-2-6-19-9/h2-3,6,12,16H,4-5,7H2,1H3,(H,15,18)
InChIKeyRXCBUEUYEMUWAK-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.18
Rot. Bonds1

About 5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 660001) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID660001
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
InChIInChI=1S/C14H15N3O2S/c1-17-5-4-8-10(7-17)20-14-11(8)13(18)15-12(16-14)9-3-2-6-19-9/h2-3,6,12,16H,4-5,7H2,1H3,(H,15,18)
InChIKeyRXCBUEUYEMUWAK-UHFFFAOYSA-N
XLogP2.18
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 660001) is 5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1.
What is the InChIKey of 5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is RXCBUEUYEMUWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-17-5-4-8-10(7-17)20-14-11(8)13(18)15-12(16-14)9-3-2-6-19-9/h2-3,6,12,16H,4-5,7H2,1H3,(H,15,18).
What are the key properties of 5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 289.36 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 660001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).