methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate

C9H9BrO3S — CID 2837701

IUPACmethyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(Br)s1
InChIInChI=1S/C9H9BrO3S/c1-13-9(12)5-2-6(11)7-3-4-8(10)14-7/h3-4H,2,5H2,1H3
InChIKeyRXVYFYJJELJZDN-UHFFFAOYSA-N
MW277.14 g/mol
LogP2.65
Rot. Bonds4

About methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate

methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate (PubChem CID 2837701) has the molecular formula C9H9BrO3S and a molecular weight of 277.14 g/mol. Its IUPAC name is methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate
PubChem CID2837701
Molecular FormulaC9H9BrO3S
Molecular Weight277.14 g/mol
Exact Mass275.95
IUPAC Namemethyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(Br)s1
InChIInChI=1S/C9H9BrO3S/c1-13-9(12)5-2-6(11)7-3-4-8(10)14-7/h3-4H,2,5H2,1H3
InChIKeyRXVYFYJJELJZDN-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate 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 4-(5-bromothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate (CID 2837701) is methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(Br)s1.
What is the InChIKey of methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate?
The InChIKey is RXVYFYJJELJZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3S/c1-13-9(12)5-2-6(11)7-3-4-8(10)14-7/h3-4H,2,5H2,1H3.
What are the key properties of methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate?
methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate has a molecular weight of 277.14 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 2837701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).