methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate

C10H12BrNO3S — CID 71587940

IUPACmethyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C(C)Br
InChIInChI=1S/C10H12BrNO3S/c1-5-4-16-8(10(14)15-3)7(5)12-9(13)6(2)11/h4,6H,1-3H3,(H,12,13)
InChIKeyYJIGNHUEQGGRDU-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.57
Rot. Bonds3

About methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate

methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate (PubChem CID 71587940) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate
PubChem CID71587940
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Namemethyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C(C)Br
InChIInChI=1S/C10H12BrNO3S/c1-5-4-16-8(10(14)15-3)7(5)12-9(13)6(2)11/h4,6H,1-3H3,(H,12,13)
InChIKeyYJIGNHUEQGGRDU-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate (CID 71587940) is methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)C(C)Br.
What is the InChIKey of methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate?
The InChIKey is YJIGNHUEQGGRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-5-4-16-8(10(14)15-3)7(5)12-9(13)6(2)11/h4,6H,1-3H3,(H,12,13).
What are the key properties of methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate?
methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate has a molecular weight of 306.18 g/mol, XLogP of 2.57, 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)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 71587940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).