methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate

C11H14BrNO3S — CID 43423831

IUPACmethyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1csc(Br)c1)C(C)C
InChIInChI=1S/C11H14BrNO3S/c1-6(2)9(11(15)16-3)13-10(14)7-4-8(12)17-5-7/h4-6,9H,1-3H3,(H,13,14)
InChIKeyZRLOEGYRFOHISY-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate

methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate (PubChem CID 43423831) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate
PubChem CID43423831
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Namemethyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1csc(Br)c1)C(C)C
InChIInChI=1S/C11H14BrNO3S/c1-6(2)9(11(15)16-3)13-10(14)7-4-8(12)17-5-7/h4-6,9H,1-3H3,(H,13,14)
InChIKeyZRLOEGYRFOHISY-UHFFFAOYSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate (CID 43423831) is methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1csc(Br)c1)C(C)C.
What is the InChIKey of methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate?
The InChIKey is ZRLOEGYRFOHISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-6(2)9(11(15)16-3)13-10(14)7-4-8(12)17-5-7/h4-6,9H,1-3H3,(H,13,14).
What are the key properties of methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate?
methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate has a molecular weight of 320.21 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 43423831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).