methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate

C14H12BrCl2NO2S — CID 82886699

IUPACmethyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2c(Cl)cc(Br)cc2Cl)s1
InChIInChI=1S/C14H12BrCl2NO2S/c1-20-13(19)6-9-2-3-10(21-9)7-18-14-11(16)4-8(15)5-12(14)17/h2-5,18H,6-7H2,1H3
InChIKeyXDHXEBDWJOLHTM-UHFFFAOYSA-N
MW409.13 g/mol
LogP5.14
Rot. Bonds5

About methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate (PubChem CID 82886699) has the molecular formula C14H12BrCl2NO2S and a molecular weight of 409.13 g/mol. Its IUPAC name is methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate
PubChem CID82886699
Molecular FormulaC14H12BrCl2NO2S
Molecular Weight409.13 g/mol
Exact Mass406.91
IUPAC Namemethyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2c(Cl)cc(Br)cc2Cl)s1
InChIInChI=1S/C14H12BrCl2NO2S/c1-20-13(19)6-9-2-3-10(21-9)7-18-14-11(16)4-8(15)5-12(14)17/h2-5,18H,6-7H2,1H3
InChIKeyXDHXEBDWJOLHTM-UHFFFAOYSA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.13
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate
CID 82887380
4-bromo-2,6-dichloro-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 28993341
methyl 2-[5-[(3,4-dichloroanilino)methyl]thiophen-2-yl]acetate
CID 82894984
methyl 2-[5-[(2-chloro-5-methoxyanilino)methyl]thiophen-2-yl]acetate
CID 82887614
methyl 2-[5-[(5-bromo-2-methoxyanilino)methyl]thiophen-2-yl]acetate
CID 82887609
methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate
CID 82894492
methyl 2-[5-[(4-chloro-2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894934
methyl 2-[5-[[(4-chloro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate
CID 83165921
methyl 2-[5-(3-bromo-5-chlorobenzoyl)thiophen-2-yl]acetate
CID 107950021
methyl 2-[5-[[(2-chloro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate
CID 82894273
methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate
CID 82886928
methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894798

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate (CID 82886699) is methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNc2c(Cl)cc(Br)cc2Cl)s1.
What is the InChIKey of methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate?
The InChIKey is XDHXEBDWJOLHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO2S/c1-20-13(19)6-9-2-3-10(21-9)7-18-14-11(16)4-8(15)5-12(14)17/h2-5,18H,6-7H2,1H3.
What are the key properties of methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate has a molecular weight of 409.13 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82886699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).