methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate

C16H14BrNO6S — CID 36943388

IUPACmethyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccsc2C(=O)OC)c(Br)c1
InChIInChI=1S/C16H14BrNO6S/c1-22-15(20)9-3-4-12(10(17)7-9)24-8-13(19)18-11-5-6-25-14(11)16(21)23-2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyVZKHNZREYNNVMS-UHFFFAOYSA-N
MW428.26 g/mol
LogP3.10
Rot. Bonds6

About methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate (PubChem CID 36943388) has the molecular formula C16H14BrNO6S and a molecular weight of 428.26 g/mol. Its IUPAC name is methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate
PubChem CID36943388
Molecular FormulaC16H14BrNO6S
Molecular Weight428.26 g/mol
Exact Mass426.97
IUPAC Namemethyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccsc2C(=O)OC)c(Br)c1
InChIInChI=1S/C16H14BrNO6S/c1-22-15(20)9-3-4-12(10(17)7-9)24-8-13(19)18-11-5-6-25-14(11)16(21)23-2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyVZKHNZREYNNVMS-UHFFFAOYSA-N
XLogP3.10
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
CID 36531543
methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate
CID 36715295
methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 36940941
methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate
CID 36941226
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate
CID 36533845
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330
methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate
CID 36531767
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate
CID 103714210
methyl 3-[[2-[2-(phenylcarbamoyl)phenoxy]acetyl]amino]thiophene-2-carboxylate
CID 41428666
methyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-2-carboxylate
CID 896829
methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate
CID 55320888

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate (CID 36943388) is methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1ccc(OCC(=O)Nc2ccsc2C(=O)OC)c(Br)c1.
What is the InChIKey of methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is VZKHNZREYNNVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO6S/c1-22-15(20)9-3-4-12(10(17)7-9)24-8-13(19)18-11-5-6-25-14(11)16(21)23-2/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 428.26 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 36943388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).