methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate

C13H12BrNO3S — CID 107903129

IUPACmethyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)C(C)Br
InChIInChI=1S/C13H12BrNO3S/c1-7(14)12(16)15-10-8-5-3-4-6-9(8)19-11(10)13(17)18-2/h3-7H,1-2H3,(H,15,16)
InChIKeyFHWZPRLAYZHJLA-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.41
Rot. Bonds3

About methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate

methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate (PubChem CID 107903129) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
PubChem CID107903129
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Namemethyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)C(C)Br
InChIInChI=1S/C13H12BrNO3S/c1-7(14)12(16)15-10-8-5-3-4-6-9(8)19-11(10)13(17)18-2/h3-7H,1-2H3,(H,15,16)
InChIKeyFHWZPRLAYZHJLA-UHFFFAOYSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.41
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-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61258305
methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 106112483
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61265850
methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4103480
(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid
CID 43580041
methyl 3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3368633
methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate
CID 79204582
methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3388604
methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 16837986
methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 61258667
methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate
CID 7545545

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate (CID 107903129) is methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)C(C)Br.
What is the InChIKey of methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is FHWZPRLAYZHJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-7(14)12(16)15-10-8-5-3-4-6-9(8)19-11(10)13(17)18-2/h3-7H,1-2H3,(H,15,16).
What are the key properties of methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate?
methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 342.21 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 107903129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).