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

C10H12BrNO3S — CID 103492454

IUPACmethyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1sccc1C
InChIInChI=1S/C10H12BrNO3S/c1-6-3-4-16-8(6)9(13)12-5-7(11)10(14)15-2/h3-4,7H,5H2,1-2H3,(H,12,13)
InChIKeyBBZOZAMLNUPJHD-UHFFFAOYSA-N
MW306.18 g/mol
LogP1.72
Rot. Bonds4

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

methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate (PubChem CID 103492454) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate
PubChem CID103492454
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Namemethyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1sccc1C
InChIInChI=1S/C10H12BrNO3S/c1-6-3-4-16-8(6)9(13)12-5-7(11)10(14)15-2/h3-4,7H,5H2,1-2H3,(H,12,13)
InChIKeyBBZOZAMLNUPJHD-UHFFFAOYSA-N
XLogP1.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 51.72
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-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
CID 103492365
N-(aminomethyl)-3-methylthiophene-2-carboxamide
CID 169257485
N-(2-amino-2-phenylethyl)-3-methylthiophene-2-carboxamide
CID 63120577
methyl 2-chloro-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
CID 103492752
methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 103492522
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylthiophene-2-carboxamide
CID 111119709
methyl 3-[(3-aminothiophene-2-carbonyl)amino]-2-hydroxypropanoate
CID 107211618
3-methyl-N-prop-2-ynylthiophene-2-carboxamide
CID 39911816
3-methyl-N-(2-methylprop-2-enyl)thiophene-2-carboxamide
CID 114618529
2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009
methyl 2-hydroxy-3-[(3-methoxythiophene-2-carbonyl)amino]propanoate
CID 113344178
methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate
CID 103492371

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate (CID 103492454) is methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1sccc1C.
What is the InChIKey of methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate?
The InChIKey is BBZOZAMLNUPJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-6-3-4-16-8(6)9(13)12-5-7(11)10(14)15-2/h3-4,7H,5H2,1-2H3,(H,12,13).
What are the key properties of methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate?
methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate has a molecular weight of 306.18 g/mol, XLogP of 1.72, 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-methylthiophene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 103492454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).