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

C14H12BrNO3S — CID 69190587

IUPACmethyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C(Br)c1ccccc1
InChIInChI=1S/C14H12BrNO3S/c1-19-14(18)12-10(7-8-20-12)16-13(17)11(15)9-5-3-2-4-6-9/h2-8,11H,1H3,(H,16,17)
InChIKeyNHIOJKIQYUACFG-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.61
Rot. Bonds4

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

methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate (PubChem CID 69190587) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate
PubChem CID69190587
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Namemethyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C(Br)c1ccccc1
InChIInChI=1S/C14H12BrNO3S/c1-19-14(18)12-10(7-8-20-12)16-13(17)11(15)9-5-3-2-4-6-9/h2-8,11H,1H3,(H,16,17)
InChIKeyNHIOJKIQYUACFG-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 896080
methyl 3-[(2-bromo-3-methylbutanoyl)amino]thiophene-2-carboxylate
CID 43130541
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 3-(2-phenoxypropanoylamino)thiophene-2-carboxylate
CID 18199794
methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
CID 79023231
methyl 3-(2-cyclopropylpropanoylamino)thiophene-2-carboxylate
CID 79506555
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]thiophene-2-carboxylate
CID 65228981
methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
CID 114246788
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate (CID 69190587) is methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C(Br)c1ccccc1.
What is the InChIKey of methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate?
The InChIKey is NHIOJKIQYUACFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-19-14(18)12-10(7-8-20-12)16-13(17)11(15)9-5-3-2-4-6-9/h2-8,11H,1H3,(H,16,17).
What are the key properties of methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate?
methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate has a molecular weight of 354.23 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 69190587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).