6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one

C15H10Cl2O2S — CID 13290204

IUPAC6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one
SMILESCOc1cc2c(c(Cl)c1Cl)SC(c1ccccc1)C2=O
InChIInChI=1S/C15H10Cl2O2S/c1-19-10-7-9-13(18)14(8-5-3-2-4-6-8)20-15(9)12(17)11(10)16/h2-7,14H,1H3
InChIKeyWVFSZSDLYPIFJQ-UHFFFAOYSA-N
MW325.22 g/mol
LogP5.03
Rot. Bonds2

About 6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one

6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one (PubChem CID 13290204) has the molecular formula C15H10Cl2O2S and a molecular weight of 325.22 g/mol. Its IUPAC name is 6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one.

Molecular Properties

Compound Name6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one
PubChem CID13290204
Molecular FormulaC15H10Cl2O2S
Molecular Weight325.22 g/mol
Exact Mass323.98
IUPAC Name6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one
SMILESCOc1cc2c(c(Cl)c1Cl)SC(c1ccccc1)C2=O
InChIInChI=1S/C15H10Cl2O2S/c1-19-10-7-9-13(18)14(8-5-3-2-4-6-8)20-15(9)12(17)11(10)16/h2-7,14H,1H3
InChIKeyWVFSZSDLYPIFJQ-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.22
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one?
The IUPAC name of 6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one (CID 13290204) is 6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one.
What is the SMILES notation for 6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one?
The canonical SMILES for 6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one is COc1cc2c(c(Cl)c1Cl)SC(c1ccccc1)C2=O.
What is the InChIKey of 6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one?
The InChIKey is WVFSZSDLYPIFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2O2S/c1-19-10-7-9-13(18)14(8-5-3-2-4-6-8)20-15(9)12(17)11(10)16/h2-7,14H,1H3.
What are the key properties of 6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one?
6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one has a molecular weight of 325.22 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-methoxy-2-phenyl-1-benzothiophen-3-one is sourced from PubChem (CID 13290204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).