methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate

C11H14BrNO3S — CID 107903839

IUPACmethyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C(C)Br)c1cccs1
InChIInChI=1S/C11H14BrNO3S/c1-7(12)11(15)13-8(6-10(14)16-2)9-4-3-5-17-9/h3-5,7-8H,6H2,1-2H3,(H,13,15)
InChIKeyPRVWIGCUOYWYNY-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.25
Rot. Bonds5

About methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate

methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate (PubChem CID 107903839) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
PubChem CID107903839
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Namemethyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C(C)Br)c1cccs1
InChIInChI=1S/C11H14BrNO3S/c1-7(12)11(15)13-8(6-10(14)16-2)9-4-3-5-17-9/h3-5,7-8H,6H2,1-2H3,(H,13,15)
InChIKeyPRVWIGCUOYWYNY-UHFFFAOYSA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
2-bromo-N-(1-thiophen-2-ylpropyl)propanamide
CID 82110517
methyl 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoate
CID 62852003
methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 46538767
2-bromo-N-(1-thiophen-2-ylbutyl)propanamide
CID 107904985
methyl 3-[2-(2-chlorophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 134043484
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate (CID 107903839) is methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)C(C)Br)c1cccs1.
What is the InChIKey of methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is PRVWIGCUOYWYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-7(12)11(15)13-8(6-10(14)16-2)9-4-3-5-17-9/h3-5,7-8H,6H2,1-2H3,(H,13,15).
What are the key properties of methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate?
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 320.21 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 107903839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).