ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate

C12H16BrNO2S — CID 82690453

IUPACethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate
SMILESCCOC(=O)CNC1CCCc2sc(Br)cc21
InChIInChI=1S/C12H16BrNO2S/c1-2-16-12(15)7-14-9-4-3-5-10-8(9)6-11(13)17-10/h6,9,14H,2-5,7H2,1H3
InChIKeyFOIUQMCPLHIIHW-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate

ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate (PubChem CID 82690453) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate
PubChem CID82690453
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Nameethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate
SMILESCCOC(=O)CNC1CCCc2sc(Br)cc21
InChIInChI=1S/C12H16BrNO2S/c1-2-16-12(15)7-14-9-4-3-5-10-8(9)6-11(13)17-10/h6,9,14H,2-5,7H2,1H3
InChIKeyFOIUQMCPLHIIHW-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate?
The IUPAC name of ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate (CID 82690453) is ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate is CCOC(=O)CNC1CCCc2sc(Br)cc21.
What is the InChIKey of ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate?
The InChIKey is FOIUQMCPLHIIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-2-16-12(15)7-14-9-4-3-5-10-8(9)6-11(13)17-10/h6,9,14H,2-5,7H2,1H3.
What are the key properties of ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate?
ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate has a molecular weight of 318.24 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate is sourced from PubChem (CID 82690453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).