11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one

C15H20N2O2S2 — CID 135433276

IUPAC11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
SMILESCCCSc1nc2c3c(sc2c(=O)[nH]1)CC(C)(CC)OC3
InChIInChI=1S/C15H20N2O2S2/c1-4-6-20-14-16-11-9-8-19-15(3,5-2)7-10(9)21-12(11)13(18)17-14/h4-8H2,1-3H3,(H,16,17,18)
InChIKeyOPHLVKGFJCPXCT-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.73
Rot. Bonds4

About 11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one

11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one (PubChem CID 135433276) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one.

Molecular Properties

Compound Name11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
PubChem CID135433276
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
SMILESCCCSc1nc2c3c(sc2c(=O)[nH]1)CC(C)(CC)OC3
InChIInChI=1S/C15H20N2O2S2/c1-4-6-20-14-16-11-9-8-19-15(3,5-2)7-10(9)21-12(11)13(18)17-14/h4-8H2,1-3H3,(H,16,17,18)
InChIKeyOPHLVKGFJCPXCT-UHFFFAOYSA-N
XLogP3.73
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one?
The IUPAC name of 11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one (CID 135433276) is 11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one.
What is the SMILES notation for 11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one?
The canonical SMILES for 11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one is CCCSc1nc2c3c(sc2c(=O)[nH]1)CC(C)(CC)OC3.
What is the InChIKey of 11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one?
The InChIKey is OPHLVKGFJCPXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-4-6-20-14-16-11-9-8-19-15(3,5-2)7-10(9)21-12(11)13(18)17-14/h4-8H2,1-3H3,(H,16,17,18).
What are the key properties of 11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one?
11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one has a molecular weight of 324.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one is sourced from PubChem (CID 135433276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).