(2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate

C14H12BrClO4S — CID 8939939

IUPAC(2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate
SMILESCOc1cc(Br)c(COC(=O)c2ccc(Cl)s2)cc1OC
InChIInChI=1S/C14H12BrClO4S/c1-18-10-5-8(9(15)6-11(10)19-2)7-20-14(17)12-3-4-13(16)21-12/h3-6H,7H2,1-2H3
InChIKeyXDTRZJXJIQHRKW-UHFFFAOYSA-N
MW391.67 g/mol
LogP4.54
Rot. Bonds5

About (2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate

(2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate (PubChem CID 8939939) has the molecular formula C14H12BrClO4S and a molecular weight of 391.67 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate
PubChem CID8939939
Molecular FormulaC14H12BrClO4S
Molecular Weight391.67 g/mol
Exact Mass389.93
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate
SMILESCOc1cc(Br)c(COC(=O)c2ccc(Cl)s2)cc1OC
InChIInChI=1S/C14H12BrClO4S/c1-18-10-5-8(9(15)6-11(10)19-2)7-20-14(17)12-3-4-13(16)21-12/h3-6H,7H2,1-2H3
InChIKeyXDTRZJXJIQHRKW-UHFFFAOYSA-N
XLogP4.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.67
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate
CID 7431990
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536
(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate
CID 8631233
(2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate
CID 9414456
(2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8939086
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 7146445
(2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate
CID 8862362
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146864
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide
CID 32623748
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146845
(2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate
CID 8947394
(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8944747

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate (CID 8939939) is (2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate is COc1cc(Br)c(COC(=O)c2ccc(Cl)s2)cc1OC.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate?
The InChIKey is XDTRZJXJIQHRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClO4S/c1-18-10-5-8(9(15)6-11(10)19-2)7-20-14(17)12-3-4-13(16)21-12/h3-6H,7H2,1-2H3.
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate?
(2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate has a molecular weight of 391.67 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 8939939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).