methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate

C9H9BrClNO3S — CID 103492365

IUPACmethyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1sccc1Cl
InChIInChI=1S/C9H9BrClNO3S/c1-15-9(14)5(10)4-12-8(13)7-6(11)2-3-16-7/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyLNPVMZNCOIZNDJ-UHFFFAOYSA-N
MW326.60 g/mol
LogP2.07
Rot. Bonds4

About methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate

methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate (PubChem CID 103492365) has the molecular formula C9H9BrClNO3S and a molecular weight of 326.60 g/mol. Its IUPAC name is methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
PubChem CID103492365
Molecular FormulaC9H9BrClNO3S
Molecular Weight326.60 g/mol
Exact Mass324.92
IUPAC Namemethyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1sccc1Cl
InChIInChI=1S/C9H9BrClNO3S/c1-15-9(14)5(10)4-12-8(13)7-6(11)2-3-16-7/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyLNPVMZNCOIZNDJ-UHFFFAOYSA-N
XLogP2.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.60
LogP ≤ 52.07
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 2-chloro-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
CID 103492752
methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate
CID 103492454
3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 80645417
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide
CID 80642272
4-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063453
methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 103492691
ethyl 2-[(3-chlorothiophene-2-carbonyl)amino]acetate
CID 80641030
methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate
CID 124738906
methyl 2-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoate
CID 80641746
methyl 3-[(3-chlorothiophene-2-carbonyl)-methylamino]-2-methylpropanoate
CID 80641870
methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 103492522
N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide
CID 80641343

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate (CID 103492365) is methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1sccc1Cl.
What is the InChIKey of methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate?
The InChIKey is LNPVMZNCOIZNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO3S/c1-15-9(14)5(10)4-12-8(13)7-6(11)2-3-16-7/h2-3,5H,4H2,1H3,(H,12,13).
What are the key properties of methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate?
methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate has a molecular weight of 326.60 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 103492365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).