methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate

C13H12BrNO2S — CID 113298141

IUPACmethyl 2-anilino-2-(3-bromothiophen-2-yl)acetate
SMILESCOC(=O)C(Nc1ccccc1)c1sccc1Br
InChIInChI=1S/C13H12BrNO2S/c1-17-13(16)11(12-10(14)7-8-18-12)15-9-5-3-2-4-6-9/h2-8,11,15H,1H3
InChIKeyURRVCXXTJUBJFO-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.84
Rot. Bonds4

About methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate

methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate (PubChem CID 113298141) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-anilino-2-(3-bromothiophen-2-yl)acetate
PubChem CID113298141
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Namemethyl 2-anilino-2-(3-bromothiophen-2-yl)acetate
SMILESCOC(=O)C(Nc1ccccc1)c1sccc1Br
InChIInChI=1S/C13H12BrNO2S/c1-17-13(16)11(12-10(14)7-8-18-12)15-9-5-3-2-4-6-9/h2-8,11,15H,1H3
InChIKeyURRVCXXTJUBJFO-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-anilino-2-(4-bromo-5-chlorothiophen-2-yl)acetate
CID 102840677
methyl 2-(2-methylanilino)-2-(3-methylthiophen-2-yl)acetate
CID 61347156
methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate
CID 115380698
methyl 2-(2-fluoroanilino)-2-(3-methylthiophen-2-yl)acetate
CID 61346959
methyl 2-anilino-2-(2,6-difluorophenyl)acetate
CID 60991084
methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate
CID 80535938
methyl 2-anilinopropanoate
CID 3417283
methyl 2-(2-bromophenyl)-2-(3-methylanilino)acetate
CID 60993931
methyl 2-anilino-2-(2-chloro-6-methoxyphenyl)acetate
CID 104816532
methyl 2-(4-methoxyanilino)-2-thiophen-2-ylacetate
CID 61346939
2-(3-bromothiophen-2-yl)-2-(2-methylpropylamino)acetic acid
CID 115380650
methyl 2-anilino-2-(3,4-dimethylphenyl)acetate
CID 60990951

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate?
The IUPAC name of methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate (CID 113298141) is methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate?
The canonical SMILES for methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate is COC(=O)C(Nc1ccccc1)c1sccc1Br.
What is the InChIKey of methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate?
The InChIKey is URRVCXXTJUBJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-17-13(16)11(12-10(14)7-8-18-12)15-9-5-3-2-4-6-9/h2-8,11,15H,1H3.
What are the key properties of methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate?
methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate has a molecular weight of 326.22 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate is sourced from PubChem (CID 113298141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).