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

C14H12BrNO3S — CID 176893694

IUPACmethyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1NC(=O)Cc1ccccc1
InChIInChI=1S/C14H12BrNO3S/c1-19-14(18)13-12(10(15)8-20-13)16-11(17)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyMKFFYBZLTUPJFR-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.48
Rot. Bonds4

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

methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate (PubChem CID 176893694) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate
PubChem CID176893694
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Namemethyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1NC(=O)Cc1ccccc1
InChIInChI=1S/C14H12BrNO3S/c1-19-14(18)13-12(10(15)8-20-13)16-11(17)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyMKFFYBZLTUPJFR-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate
CID 176893696
methyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 114914504
4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid
CID 67232935
N-(4-amino-2-bromo-6-methoxyphenyl)-2-phenylacetamide
CID 100828478
methyl 3-(benzylsulfonylamino)-4-methylthiophene-2-carboxylate
CID 114916457
5-[(2-methoxycarbonyl-4-methylthiophen-3-yl)amino]-5-oxopentanoic acid
CID 114915310
2-phenyl-N-(2,4,6-triethylphenyl)acetamide
CID 3115580
1-(3,4-dibromothiophen-2-yl)-2-phenylethanone
CID 79602437
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate
CID 153329192
methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915742

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate (CID 176893694) is methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate is COC(=O)c1scc(Br)c1NC(=O)Cc1ccccc1.
What is the InChIKey of methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate?
The InChIKey is MKFFYBZLTUPJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-19-14(18)13-12(10(15)8-20-13)16-11(17)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate?
methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate has a molecular weight of 354.23 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 176893694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).