methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate

C17H16BrNO7S — CID 36715295

IUPACmethyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COC(=O)c1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C17H16BrNO7S/c1-23-11-6-9(7-12(24-2)14(11)18)16(21)26-8-13(20)19-10-4-5-27-15(10)17(22)25-3/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyUEBQRNORPPHVIE-UHFFFAOYSA-N
MW458.29 g/mol
LogP3.11
Rot. Bonds7

About methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate (PubChem CID 36715295) has the molecular formula C17H16BrNO7S and a molecular weight of 458.29 g/mol. Its IUPAC name is methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate
PubChem CID36715295
Molecular FormulaC17H16BrNO7S
Molecular Weight458.29 g/mol
Exact Mass456.98
IUPAC Namemethyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COC(=O)c1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C17H16BrNO7S/c1-23-11-6-9(7-12(24-2)14(11)18)16(21)26-8-13(20)19-10-4-5-27-15(10)17(22)25-3/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyUEBQRNORPPHVIE-UHFFFAOYSA-N
XLogP3.11
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate
CID 36943388
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988252
methyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-2-carboxylate
CID 896829
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988220
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643701
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 36711248
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875978
methyl 3-[[2-(3-methoxyphenyl)acetyl]amino]thiophene-2-carboxylate
CID 27805316

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate (CID 36715295) is methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)COC(=O)c1cc(OC)c(Br)c(OC)c1.
What is the InChIKey of methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate?
The InChIKey is UEBQRNORPPHVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO7S/c1-23-11-6-9(7-12(24-2)14(11)18)16(21)26-8-13(20)19-10-4-5-27-15(10)17(22)25-3/h4-7H,8H2,1-3H3,(H,19,20).
What are the key properties of methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate has a molecular weight of 458.29 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 36715295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).