(2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one

C32H25NO2S2 — CID 154627997

IUPAC(2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one
SMILESCCn1c2cc(/C=C3/Oc4cc5ccccc5cc4C3=O)sc2c2sc(-c3c(C)cc(C)cc3C)cc21
InChIInChI=1S/C32H25NO2S2/c1-5-33-24-14-22(15-27-30(34)23-12-20-8-6-7-9-21(20)13-26(23)35-27)36-31(24)32-25(33)16-28(37-32)29-18(3)10-17(2)11-19(29)4/h6-16H,5H2,1-4H3/b27-15+
InChIKeyOCZVUOAHOUMBDR-JFLMPSFJSA-N
MW519.69 g/mol
LogP9.30
Rot. Bonds3

About (2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one

(2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one (PubChem CID 154627997) has the molecular formula C32H25NO2S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is (2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one
PubChem CID154627997
Molecular FormulaC32H25NO2S2
Molecular Weight519.69 g/mol
Exact Mass519.13
IUPAC Name(2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one
SMILESCCn1c2cc(/C=C3/Oc4cc5ccccc5cc4C3=O)sc2c2sc(-c3c(C)cc(C)cc3C)cc21
InChIInChI=1S/C32H25NO2S2/c1-5-33-24-14-22(15-27-30(34)23-12-20-8-6-7-9-21(20)13-26(23)35-27)36-31(24)32-25(33)16-28(37-32)29-18(3)10-17(2)11-19(29)4/h6-16H,5H2,1-4H3/b27-15+
InChIKeyOCZVUOAHOUMBDR-JFLMPSFJSA-N
XLogP9.30
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one?
The IUPAC name of (2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one (CID 154627997) is (2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one.
What is the SMILES notation for (2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one?
The canonical SMILES for (2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one is CCn1c2cc(/C=C3/Oc4cc5ccccc5cc4C3=O)sc2c2sc(-c3c(C)cc(C)cc3C)cc21.
What is the InChIKey of (2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one?
The InChIKey is OCZVUOAHOUMBDR-JFLMPSFJSA-N. The full InChI is InChI=1S/C32H25NO2S2/c1-5-33-24-14-22(15-27-30(34)23-12-20-8-6-7-9-21(20)13-26(23)35-27)36-31(24)32-25(33)16-28(37-32)29-18(3)10-17(2)11-19(29)4/h6-16H,5H2,1-4H3/b27-15+.
What are the key properties of (2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one?
(2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one has a molecular weight of 519.69 g/mol, XLogP of 9.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[7-ethyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]benzo[f][1]benzofuran-3-one is sourced from PubChem (CID 154627997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).