methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate

C11H9BrO2S — CID 155463767

IUPACmethyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1csc2c(Br)ccc(C)c12
InChIInChI=1S/C11H9BrO2S/c1-6-3-4-8(12)10-9(6)7(5-15-10)11(13)14-2/h3-5H,1-2H3
InChIKeyQHGBWXUIEMQWOO-UHFFFAOYSA-N
MW285.16 g/mol
LogP3.76
Rot. Bonds1

About methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate

methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate (PubChem CID 155463767) has the molecular formula C11H9BrO2S and a molecular weight of 285.16 g/mol. Its IUPAC name is methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate
PubChem CID155463767
Molecular FormulaC11H9BrO2S
Molecular Weight285.16 g/mol
Exact Mass283.95
IUPAC Namemethyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1csc2c(Br)ccc(C)c12
InChIInChI=1S/C11H9BrO2S/c1-6-3-4-8(12)10-9(6)7(5-15-10)11(13)14-2/h3-5H,1-2H3
InChIKeyQHGBWXUIEMQWOO-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-bromo-7-methyl-1H-indole-3-carboxylate
CID 130049659
methyl 4-amino-8-bromo-5-methylquinoline-3-carboxylate
CID 102614908
methyl 4-amino-3-methylthieno[3,2-c]pyridine-7-carboxylate
CID 135393998
methyl 2-bromo-5-methylbenzoate
CID 15110996
(7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone
CID 81131811
methyl 4-bromo-5-iodothiophene-3-carboxylate
CID 818873
methyl 3-methylthieno[3,2-b]pyridine-7-carboxylate
CID 130905624
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
methyl 2-amino-6-bromo-3-methylbenzoate
CID 60836124
methyl 3-bromo-2-iodo-6-methylbenzoate
CID 171033899
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate (CID 155463767) is methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate is COC(=O)c1csc2c(Br)ccc(C)c12.
What is the InChIKey of methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate?
The InChIKey is QHGBWXUIEMQWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2S/c1-6-3-4-8(12)10-9(6)7(5-15-10)11(13)14-2/h3-5H,1-2H3.
What are the key properties of methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate?
methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 285.16 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-4-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 155463767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).