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

C14H12BrNO4S — CID 25117001

IUPACmethyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4S/c1-19-14(18)13-11(6-7-21-13)16-12(17)8-20-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyRKBGWJRBUXCRIC-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.31
Rot. Bonds5

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

methyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate (PubChem CID 25117001) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is methyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate
PubChem CID25117001
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Namemethyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4S/c1-19-14(18)13-11(6-7-21-13)16-12(17)8-20-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyRKBGWJRBUXCRIC-UHFFFAOYSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-{[(3-methylphenoxy)acetyl]amino}-2-thiophenecarboxylate
CID 1266472
Methyl 3-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 25116544
Methyl 3-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 25116546
Methyl 3-{[2-(4-methylphenoxy)acetyl]amino}-2-thiophenecarboxylate
CID 3815224
Methyl 3-{[(2-chlorophenoxy)acetyl]amino}thiophene-2-carboxylate
CID 831664
Methyl 3-{[(4-chlorophenoxy)acetyl]amino}-2-thiophenecarboxylate
CID 874347
Methyl 3-[(2-phenoxybutanoyl)amino]-2-thiophenecarboxylate
CID 2931366
3-Bromo-N-(2-ethoxyphenyl)-2-thiophenecarboxamide
CID 24212617
N-[3-[[2-(4-bromophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 1322354
Methyl 3-[[2-(3-fluorophenoxy)acetyl]amino]thiophene-2-carboxylate
CID 17414423
Methyl 3-[[2-(2-fluorophenoxy)acetyl]amino]thiophene-2-carboxylate
CID 17419477
Thiophene-2-carboxylic acid, 3-[2-(4-fluorophenoxy)acetylamino]-, methyl ester
CID 1505332

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate (CID 25117001) is methyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)COc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is RKBGWJRBUXCRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-19-14(18)13-11(6-7-21-13)16-12(17)8-20-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of methyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 370.22 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-bromophenoxy)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 25117001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).