methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate

C15H17ClO3S — CID 90417510

IUPACmethyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1c(CCCSC)c(Cl)cc2cc(C)oc12
InChIInChI=1S/C15H17ClO3S/c1-9-7-10-8-12(16)11(5-4-6-20-3)13(14(10)19-9)15(17)18-2/h7-8H,4-6H2,1-3H3
InChIKeyQMFQMVJSDYFEKZ-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.48
Rot. Bonds5

About methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate

methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate (PubChem CID 90417510) has the molecular formula C15H17ClO3S and a molecular weight of 312.82 g/mol. Its IUPAC name is methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate
PubChem CID90417510
Molecular FormulaC15H17ClO3S
Molecular Weight312.82 g/mol
Exact Mass312.06
IUPAC Namemethyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1c(CCCSC)c(Cl)cc2cc(C)oc12
InChIInChI=1S/C15H17ClO3S/c1-9-7-10-8-12(16)11(5-4-6-20-3)13(14(10)19-9)15(17)18-2/h7-8H,4-6H2,1-3H3
InChIKeyQMFQMVJSDYFEKZ-UHFFFAOYSA-N
XLogP4.48
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate 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 methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate (CID 90417510) is methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate is COC(=O)c1c(CCCSC)c(Cl)cc2cc(C)oc12.
What is the InChIKey of methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate?
The InChIKey is QMFQMVJSDYFEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3S/c1-9-7-10-8-12(16)11(5-4-6-20-3)13(14(10)19-9)15(17)18-2/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate?
methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate has a molecular weight of 312.82 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methyl-6-(3-methylsulfanylpropyl)-1-benzofuran-7-carboxylate is sourced from PubChem (CID 90417510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).