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

C14H18N2O2S2 — CID 3814070

IUPAC12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(CC)OC3
InChIInChI=1S/C14H18N2O2S2/c1-4-14(3)6-8-9(7-18-14)20-12-10(8)11(17)15-13(16-12)19-5-2/h4-7H2,1-3H3,(H,15,16,17)
InChIKeyIIKKMZYVPBZJGE-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.34
Rot. Bonds3

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

12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 3814070) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID3814070
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(CC)OC3
InChIInChI=1S/C14H18N2O2S2/c1-4-14(3)6-8-9(7-18-14)20-12-10(8)11(17)15-13(16-12)19-5-2/h4-7H2,1-3H3,(H,15,16,17)
InChIKeyIIKKMZYVPBZJGE-UHFFFAOYSA-N
XLogP3.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 3814070) is 12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(CC)OC3.
What is the InChIKey of 12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is IIKKMZYVPBZJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-4-14(3)6-8-9(7-18-14)20-12-10(8)11(17)15-13(16-12)19-5-2/h4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 310.44 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 3814070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).