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

C19H20N2O2S2 — CID 2948745

IUPAC4-benzyl-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)C1Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C19H20N2O2S2/c1-11(2)14-8-13-15(10-23-14)25-17-16(13)18(22)21(19(24)20-17)9-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,20,24)
InChIKeyDTDGVQCCNJPUAD-UHFFFAOYSA-N
MW372.52 g/mol
LogP4.27
Rot. Bonds3

About 4-benzyl-12-propan-2-yl-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-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 2948745) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 4-benzyl-12-propan-2-yl-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-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID2948745
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name4-benzyl-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)C1Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C19H20N2O2S2/c1-11(2)14-8-13-15(10-23-14)25-17-16(13)18(22)21(19(24)20-17)9-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,20,24)
InChIKeyDTDGVQCCNJPUAD-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
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-propan-2-yl-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-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 2948745) is 4-benzyl-12-propan-2-yl-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-propan-2-yl-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-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(C)C1Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1.
What is the InChIKey of 4-benzyl-12-propan-2-yl-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 DTDGVQCCNJPUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-11(2)14-8-13-15(10-23-14)25-17-16(13)18(22)21(19(24)20-17)9-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,20,24).
What are the key properties of 4-benzyl-12-propan-2-yl-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-propan-2-yl-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 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-12-propan-2-yl-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 2948745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).