6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid

C15H10Cl2O4S — CID 70577816

IUPAC6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid
SMILESCC1(C(=O)O)Cc2cc(C(=O)c3ccsc3)c(Cl)c(Cl)c2O1
InChIInChI=1S/C15H10Cl2O4S/c1-15(14(19)20)5-8-4-9(10(16)11(17)13(8)21-15)12(18)7-2-3-22-6-7/h2-4,6H,5H2,1H3,(H,19,20)
InChIKeyOZWYJSPZGZVDOY-UHFFFAOYSA-N
MW357.21 g/mol
LogP4.06
Rot. Bonds3

About 6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid

6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid (PubChem CID 70577816) has the molecular formula C15H10Cl2O4S and a molecular weight of 357.21 g/mol. Its IUPAC name is 6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid
PubChem CID70577816
Molecular FormulaC15H10Cl2O4S
Molecular Weight357.21 g/mol
Exact Mass355.97
IUPAC Name6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid
SMILESCC1(C(=O)O)Cc2cc(C(=O)c3ccsc3)c(Cl)c(Cl)c2O1
InChIInChI=1S/C15H10Cl2O4S/c1-15(14(19)20)5-8-4-9(10(16)11(17)13(8)21-15)12(18)7-2-3-22-6-7/h2-4,6H,5H2,1H3,(H,19,20)
InChIKeyOZWYJSPZGZVDOY-UHFFFAOYSA-N
XLogP4.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid (CID 70577816) is 6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid is CC1(C(=O)O)Cc2cc(C(=O)c3ccsc3)c(Cl)c(Cl)c2O1.
What is the InChIKey of 6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is OZWYJSPZGZVDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2O4S/c1-15(14(19)20)5-8-4-9(10(16)11(17)13(8)21-15)12(18)7-2-3-22-6-7/h2-4,6H,5H2,1H3,(H,19,20).
What are the key properties of 6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid?
6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 357.21 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-methyl-5-(thiophene-3-carbonyl)-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 70577816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).