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

C10H14BrNO2S — CID 60782478

IUPACmethyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cc(Br)cs1
InChIInChI=1S/C10H14BrNO2S/c1-14-10(13)3-2-4-12-6-9-5-8(11)7-15-9/h5,7,12H,2-4,6H2,1H3
InChIKeyYQJQEVQBMCVFMB-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.55
Rot. Bonds6

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

methyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate (PubChem CID 60782478) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is methyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate
PubChem CID60782478
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Namemethyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cc(Br)cs1
InChIInChI=1S/C10H14BrNO2S/c1-14-10(13)3-2-4-12-6-9-5-8(11)7-15-9/h5,7,12H,2-4,6H2,1H3
InChIKeyYQJQEVQBMCVFMB-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate?
The IUPAC name of methyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate (CID 60782478) is methyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate is COC(=O)CCCNCc1cc(Br)cs1.
What is the InChIKey of methyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate?
The InChIKey is YQJQEVQBMCVFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-14-10(13)3-2-4-12-6-9-5-8(11)7-15-9/h5,7,12H,2-4,6H2,1H3.
What are the key properties of methyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate?
methyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate has a molecular weight of 292.20 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate is sourced from PubChem (CID 60782478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).