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

C19H20N2O2S2 — CID 2870135

IUPAC4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C19H20N2O2S2/c1-3-19(2)9-13-14(11-23-19)25-16-15(13)17(22)21(18(24)20-16)10-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,20,24)
InChIKeyAFXOCKAAWCCLLF-UHFFFAOYSA-N
MW372.52 g/mol
LogP4.41
Rot. Bonds3

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

4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 2870135) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID2870135
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C19H20N2O2S2/c1-3-19(2)9-13-14(11-23-19)25-16-15(13)17(22)21(18(24)20-16)10-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,20,24)
InChIKeyAFXOCKAAWCCLLF-UHFFFAOYSA-N
XLogP4.41
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 2870135) is 4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1.
What is the InChIKey of 4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is AFXOCKAAWCCLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-3-19(2)9-13-14(11-23-19)25-16-15(13)17(22)21(18(24)20-16)10-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,20,24).
What are the key properties of 4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 372.52 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-12-ethyl-12-methyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 2870135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).