10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C17H14N4O3S2 — CID 30786553

IUPAC10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(SCc2noc(-c3ccco3)n2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C17H14N4O3S2/c1-21-16(22)13-9-4-2-6-11(9)26-15(13)19-17(21)25-8-12-18-14(24-20-12)10-5-3-7-23-10/h3,5,7H,2,4,6,8H2,1H3
InChIKeyLRDZHZPEXZMMNG-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.42
Rot. Bonds4

About 10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 30786553) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID30786553
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(SCc2noc(-c3ccco3)n2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C17H14N4O3S2/c1-21-16(22)13-9-4-2-6-11(9)26-15(13)19-17(21)25-8-12-18-14(24-20-12)10-5-3-7-23-10/h3,5,7H,2,4,6,8H2,1H3
InChIKeyLRDZHZPEXZMMNG-UHFFFAOYSA-N
XLogP3.42
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 30786553) is 10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cn1c(SCc2noc(-c3ccco3)n2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is LRDZHZPEXZMMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c1-21-16(22)13-9-4-2-6-11(9)26-15(13)19-17(21)25-8-12-18-14(24-20-12)10-5-3-7-23-10/h3,5,7H,2,4,6,8H2,1H3.
What are the key properties of 10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 386.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 30786553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).