methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate

C11H16BrNO2S — CID 62011184

IUPACmethyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)Cc1csc(Br)c1
InChIInChI=1S/C11H16BrNO2S/c1-3-4-13(7-11(14)15-2)6-9-5-10(12)16-8-9/h5,8H,3-4,6-7H2,1-2H3
InChIKeyVHVJRTNOHJKJQA-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.90
Rot. Bonds6

About methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate

methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate (PubChem CID 62011184) has the molecular formula C11H16BrNO2S and a molecular weight of 306.22 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate
PubChem CID62011184
Molecular FormulaC11H16BrNO2S
Molecular Weight306.22 g/mol
Exact Mass305.01
IUPAC Namemethyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)Cc1csc(Br)c1
InChIInChI=1S/C11H16BrNO2S/c1-3-4-13(7-11(14)15-2)6-9-5-10(12)16-8-9/h5,8H,3-4,6-7H2,1-2H3
InChIKeyVHVJRTNOHJKJQA-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-tert-butylphenyl)methyl-propylamino]acetate
CID 61036084
methyl 2-[(5-bromothiophen-3-yl)methylamino]acetate
CID 43646902
N-[(5-bromothiophen-3-yl)methyl]-4-methoxy-N-methylthiophene-2-carboxamide
CID 79467571
methyl 2-[(5-ethylthiophen-2-yl)methyl-propylamino]acetate
CID 62010972
1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
CID 62039108
methyl 2-[propyl(1,3-thiazol-4-ylmethyl)amino]acetate
CID 62012526
methyl 2-[(5-bromofuran-2-yl)methyl-propylamino]acetate
CID 62012332
ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate
CID 62026565
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355
N-[(5-bromothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-1-amine
CID 79714133
ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate
CID 47390511
methyl 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl-propylamino]acetate
CID 80656944

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate?
The IUPAC name of methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate (CID 62011184) is methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate?
The canonical SMILES for methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate is CCCN(CC(=O)OC)Cc1csc(Br)c1.
What is the InChIKey of methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate?
The InChIKey is VHVJRTNOHJKJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-3-4-13(7-11(14)15-2)6-9-5-10(12)16-8-9/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate?
methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate has a molecular weight of 306.22 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate is sourced from PubChem (CID 62011184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).