ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate

C12H18BrNO2S — CID 62026565

IUPACethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1cc(Br)cs1
InChIInChI=1S/C12H18BrNO2S/c1-3-5-14(8-12(15)16-4-2)7-11-6-10(13)9-17-11/h6,9H,3-5,7-8H2,1-2H3
InChIKeyVZNVASPWWHRPIN-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.29
Rot. Bonds7

About ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate

ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate (PubChem CID 62026565) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate
PubChem CID62026565
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Nameethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1cc(Br)cs1
InChIInChI=1S/C12H18BrNO2S/c1-3-5-14(8-12(15)16-4-2)7-11-6-10(13)9-17-11/h6,9H,3-5,7-8H2,1-2H3
InChIKeyVZNVASPWWHRPIN-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[propyl(thiophen-2-ylmethyl)amino]acetate
CID 62027701
ethyl 2-[furan-3-ylmethyl(propyl)amino]acetate
CID 83057034
ethyl 2-[(4-methoxythiophene-2-carbonyl)-propylamino]acetate
CID 79465658
ethyl 2-[1,2-oxazol-4-ylmethyl(propyl)amino]acetate
CID 55207786
methyl 2-[(5-bromothiophen-3-yl)methyl-propylamino]acetate
CID 62011184
ethyl 2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetate
CID 60673442
ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate
CID 80549177
ethyl 2-[[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]-propylamino]acetate
CID 62028662
ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
CID 114857982
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 102845057
ethyl 2-[5-hydroxypentyl(propyl)amino]acetate
CID 62229761

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate (CID 62026565) is ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate is CCCN(CC(=O)OCC)Cc1cc(Br)cs1.
What is the InChIKey of ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate?
The InChIKey is VZNVASPWWHRPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-3-5-14(8-12(15)16-4-2)7-11-6-10(13)9-17-11/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate?
ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate has a molecular weight of 320.25 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate is sourced from PubChem (CID 62026565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).