(2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one

C18H10Cl2O2S2 — CID 3001990

IUPAC(2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one
SMILESCc1cc(Cl)cc2c1S/C(=C1/Sc3c(C)cc(Cl)cc3C1=O)C2=O
InChIInChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(21)17(23-15(7)11)18-14(22)12-6-10(20)4-8(2)16(12)24-18/h3-6H,1-2H3/b18-17+
InChIKeyHUGACAUYNJDGTB-ISLYRVAYSA-N
MW393.32 g/mol
LogP6.10
Rot. Bonds

About (2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one

(2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one (PubChem CID 3001990) has the molecular formula C18H10Cl2O2S2 and a molecular weight of 393.32 g/mol. Its IUPAC name is (2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one
PubChem CID3001990
Molecular FormulaC18H10Cl2O2S2
Molecular Weight393.32 g/mol
Exact Mass391.95
IUPAC Name(2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one
SMILESCc1cc(Cl)cc2c1S/C(=C1/Sc3c(C)cc(Cl)cc3C1=O)C2=O
InChIInChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(21)17(23-15(7)11)18-14(22)12-6-10(20)4-8(2)16(12)24-18/h3-6H,1-2H3/b18-17+
InChIKeyHUGACAUYNJDGTB-ISLYRVAYSA-N
XLogP6.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.32
LogP ≤ 56.10
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)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one?
The IUPAC name of (2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one (CID 3001990) is (2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one?
The canonical SMILES for (2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one is Cc1cc(Cl)cc2c1S/C(=C1/Sc3c(C)cc(Cl)cc3C1=O)C2=O.
What is the InChIKey of (2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one?
The InChIKey is HUGACAUYNJDGTB-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(21)17(23-15(7)11)18-14(22)12-6-10(20)4-8(2)16(12)24-18/h3-6H,1-2H3/b18-17+.
What are the key properties of (2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one?
(2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one has a molecular weight of 393.32 g/mol, XLogP of 6.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one is sourced from PubChem (CID 3001990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).