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

C18H12O2S2 — CID 90472929

IUPAC(2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESCc1cccc2c1C(=O)/C(=C1\Sc3cccc(C)c3C1=O)S2
InChIInChI=1S/C18H12O2S2/c1-9-5-3-7-11-13(9)15(19)17(21-11)18-16(20)14-10(2)6-4-8-12(14)22-18/h3-8H,1-2H3/b18-17+
InChIKeyPFPQVBLQWOARCV-ISLYRVAYSA-N
MW324.43 g/mol
LogP4.79
Rot. Bonds

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

(2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (PubChem CID 90472929) has the molecular formula C18H12O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is (2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
PubChem CID90472929
Molecular FormulaC18H12O2S2
Molecular Weight324.43 g/mol
Exact Mass324.03
IUPAC Name(2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESCc1cccc2c1C(=O)/C(=C1\Sc3cccc(C)c3C1=O)S2
InChIInChI=1S/C18H12O2S2/c1-9-5-3-7-11-13(9)15(19)17(21-11)18-16(20)14-10(2)6-4-8-12(14)22-18/h3-8H,1-2H3/b18-17+
InChIKeyPFPQVBLQWOARCV-ISLYRVAYSA-N
XLogP4.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.79
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The IUPAC name of (2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (CID 90472929) is (2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The canonical SMILES for (2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is Cc1cccc2c1C(=O)/C(=C1\Sc3cccc(C)c3C1=O)S2.
What is the InChIKey of (2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The InChIKey is PFPQVBLQWOARCV-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H12O2S2/c1-9-5-3-7-11-13(9)15(19)17(21-11)18-16(20)14-10(2)6-4-8-12(14)22-18/h3-8H,1-2H3/b18-17+.
What are the key properties of (2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
(2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one has a molecular weight of 324.43 g/mol, XLogP of 4.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 90472929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).