methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate

C10H13BrO2S — CID 116931314

IUPACmethyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
SMILESCCC(Cc1cc(Br)cs1)C(=O)OC
InChIInChI=1S/C10H13BrO2S/c1-3-7(10(12)13-2)4-9-5-8(11)6-14-9/h5-7H,3-4H2,1-2H3
InChIKeyLWKUWSVUWJBSJI-UHFFFAOYSA-N
MW277.18 g/mol
LogP3.25
Rot. Bonds4

About methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate

methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate (PubChem CID 116931314) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
PubChem CID116931314
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Namemethyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
SMILESCCC(Cc1cc(Br)cs1)C(=O)OC
InChIInChI=1S/C10H13BrO2S/c1-3-7(10(12)13-2)4-9-5-8(11)6-14-9/h5-7H,3-4H2,1-2H3
InChIKeyLWKUWSVUWJBSJI-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate 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 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate
CID 43732481
1-(4-bromothiophen-2-yl)butan-2-ylhydrazine
CID 105201113
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate
CID 103492011
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491693
2-[(4-bromothiophen-2-yl)methyl]butan-1-amine
CID 62503815
2-amino-N-[(4-bromothiophen-2-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119731588
methyl 2-[(4-bromothiophen-2-yl)methylamino]-4-methylpentanoate
CID 43689116
1-(4-bromothiophen-2-yl)-3-methoxypropan-2-ol
CID 62606170
methyl 2-(1,3-thiazol-2-ylmethyl)butanoate
CID 79823968
[1-(4-bromothiophen-2-yl)-3-ethyl-3-methoxypentan-2-yl]hydrazine
CID 105275510
methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate
CID 158347877
3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine
CID 79494993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate?
The IUPAC name of methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate (CID 116931314) is methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate.
What is the SMILES notation for methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate?
The canonical SMILES for methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate is CCC(Cc1cc(Br)cs1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate?
The InChIKey is LWKUWSVUWJBSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-3-7(10(12)13-2)4-9-5-8(11)6-14-9/h5-7H,3-4H2,1-2H3.
What are the key properties of methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate?
methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate has a molecular weight of 277.18 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate is sourced from PubChem (CID 116931314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).