methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate

C13H14O3S — CID 126592526

IUPACmethyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate
SMILESCOCc1sc2ccc(C)cc2c1C(=O)OC
InChIInChI=1S/C13H14O3S/c1-8-4-5-10-9(6-8)12(13(14)16-3)11(17-10)7-15-2/h4-6H,7H2,1-3H3
InChIKeyKHBWFVZRKCLJFW-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.14
Rot. Bonds3

About methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate

methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate (PubChem CID 126592526) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate
PubChem CID126592526
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Namemethyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate
SMILESCOCc1sc2ccc(C)cc2c1C(=O)OC
InChIInChI=1S/C13H14O3S/c1-8-4-5-10-9(6-8)12(13(14)16-3)11(17-10)7-15-2/h4-6H,7H2,1-3H3
InChIKeyKHBWFVZRKCLJFW-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate (CID 126592526) is methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate is COCc1sc2ccc(C)cc2c1C(=O)OC.
What is the InChIKey of methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate?
The InChIKey is KHBWFVZRKCLJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-8-4-5-10-9(6-8)12(13(14)16-3)11(17-10)7-15-2/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate?
methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126592526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).