ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate

C16H16BrNO4S — CID 7942305

IUPACethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2cccc(Br)c2)cc1C
InChIInChI=1S/C16H16BrNO4S/c1-3-21-16(20)15-10(2)7-14(23-15)18-13(19)9-22-12-6-4-5-11(17)8-12/h4-8H,3,9H2,1-2H3,(H,18,19)
InChIKeyDJQZEEZNQABLNA-UHFFFAOYSA-N
MW398.28 g/mol
LogP4.01
Rot. Bonds6

About ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 7942305) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID7942305
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Nameethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2cccc(Br)c2)cc1C
InChIInChI=1S/C16H16BrNO4S/c1-3-21-16(20)15-10(2)7-14(23-15)18-13(19)9-22-12-6-4-5-11(17)8-12/h4-8H,3,9H2,1-2H3,(H,18,19)
InChIKeyDJQZEEZNQABLNA-UHFFFAOYSA-N
XLogP4.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 8582351
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 2670401
ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 4193354
3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2-carboxylic acid
CID 43356560
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid
CID 43474292
2-(3-bromophenoxy)-N-(3-ethylphenyl)acetamide
CID 7935227
ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate
CID 55465437
ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate (CID 7942305) is ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)COc2cccc(Br)c2)cc1C.
What is the InChIKey of ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is DJQZEEZNQABLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-3-21-16(20)15-10(2)7-14(23-15)18-13(19)9-22-12-6-4-5-11(17)8-12/h4-8H,3,9H2,1-2H3,(H,18,19).
What are the key properties of ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 398.28 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7942305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).