methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate

C13H10BrClO3S — CID 16641111

IUPACmethyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H10BrClO3S/c1-17-13(16)11-6-10(14)12(19-11)7-18-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3
InChIKeyKJFVAVNVEBNBDF-UHFFFAOYSA-N
MW361.64 g/mol
LogP4.53
Rot. Bonds4

About methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate

methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate (PubChem CID 16641111) has the molecular formula C13H10BrClO3S and a molecular weight of 361.64 g/mol. Its IUPAC name is methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate
PubChem CID16641111
Molecular FormulaC13H10BrClO3S
Molecular Weight361.64 g/mol
Exact Mass359.92
IUPAC Namemethyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H10BrClO3S/c1-17-13(16)11-6-10(14)12(19-11)7-18-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3
InChIKeyKJFVAVNVEBNBDF-UHFFFAOYSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate
CID 16641153
methyl 5-amino-4-bromothiophene-2-carboxylate;hydrochloride
CID 172915979
methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate
CID 177195870
5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620512
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620576
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
CID 91864100
methyl 4-chloro-5-(2-methylpropyl)thiophene-2-carboxylate
CID 97034573
methyl 4-[(5-chlorothiophen-2-yl)methoxy]benzoate
CID 55372452
methyl 3-bromo-4-(4-chlorophenoxy)benzoate
CID 66666627
1-bromo-4-chloro-2-[(4-chlorophenoxy)methyl]benzene
CID 134102081

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate (CID 16641111) is methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate is COC(=O)c1cc(Br)c(COc2ccc(Cl)cc2)s1.
What is the InChIKey of methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate?
The InChIKey is KJFVAVNVEBNBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClO3S/c1-17-13(16)11-6-10(14)12(19-11)7-18-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3.
What are the key properties of methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate?
methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate has a molecular weight of 361.64 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 16641111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).