(2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one

C18H10Br2O2S2 — CID 101285209

IUPAC(2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one
SMILESCc1cc(Br)cc2c1C(=O)/C(=C1\Sc3cc(Br)cc(C)c3C1=O)S2
InChIInChI=1S/C18H10Br2O2S2/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18/h3-6H,1-2H3/b18-17+
InChIKeyXAXZVOKIPCGIQV-ISLYRVAYSA-N
MW482.22 g/mol
LogP6.32
Rot. Bonds

About (2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one

(2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one (PubChem CID 101285209) has the molecular formula C18H10Br2O2S2 and a molecular weight of 482.22 g/mol. Its IUPAC name is (2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one
PubChem CID101285209
Molecular FormulaC18H10Br2O2S2
Molecular Weight482.22 g/mol
Exact Mass479.85
IUPAC Name(2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one
SMILESCc1cc(Br)cc2c1C(=O)/C(=C1\Sc3cc(Br)cc(C)c3C1=O)S2
InChIInChI=1S/C18H10Br2O2S2/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18/h3-6H,1-2H3/b18-17+
InChIKeyXAXZVOKIPCGIQV-ISLYRVAYSA-N
XLogP6.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.22
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one?
The IUPAC name of (2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one (CID 101285209) is (2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one?
The canonical SMILES for (2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one is Cc1cc(Br)cc2c1C(=O)/C(=C1\Sc3cc(Br)cc(C)c3C1=O)S2.
What is the InChIKey of (2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one?
The InChIKey is XAXZVOKIPCGIQV-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H10Br2O2S2/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18/h3-6H,1-2H3/b18-17+.
What are the key properties of (2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one?
(2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one has a molecular weight of 482.22 g/mol, XLogP of 6.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one is sourced from PubChem (CID 101285209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).