methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate

C11H16BrNO2S — CID 60999847

IUPACmethyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)c1ccc(Br)s1
InChIInChI=1S/C11H16BrNO2S/c1-8(9-5-6-10(12)16-9)13-7-3-4-11(14)15-2/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyCGCLMLIRZHRKRX-UHFFFAOYSA-N
MW306.23 g/mol
LogP3.11
Rot. Bonds6

About methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate

methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate (PubChem CID 60999847) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate
PubChem CID60999847
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Namemethyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)c1ccc(Br)s1
InChIInChI=1S/C11H16BrNO2S/c1-8(9-5-6-10(12)16-9)13-7-3-4-11(14)15-2/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyCGCLMLIRZHRKRX-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.11
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-[1-(5-bromothiophen-2-yl)ethylamino]butanoate?
The IUPAC name of methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate (CID 60999847) is methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate.
What is the SMILES notation for methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate?
The canonical SMILES for methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate is COC(=O)CCCNC(C)c1ccc(Br)s1.
What is the InChIKey of methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate?
The InChIKey is CGCLMLIRZHRKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-8(9-5-6-10(12)16-9)13-7-3-4-11(14)15-2/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate?
methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate has a molecular weight of 306.23 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate is sourced from PubChem (CID 60999847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).