ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate

C17H21NO2S — CID 3821334

IUPACethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)Cc1ccc(C)s1
InChIInChI=1S/C17H21NO2S/c1-3-20-17(19)13-18(11-15-7-5-4-6-8-15)12-16-10-9-14(2)21-16/h4-10H,3,11-13H2,1-2H3
InChIKeyWWXQBKNOBNBGPF-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.62
Rot. Bonds7

About ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate

ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate (PubChem CID 3821334) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate
PubChem CID3821334
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Nameethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)Cc1ccc(C)s1
InChIInChI=1S/C17H21NO2S/c1-3-20-17(19)13-18(11-15-7-5-4-6-8-15)12-16-10-9-14(2)21-16/h4-10H,3,11-13H2,1-2H3
InChIKeyWWXQBKNOBNBGPF-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate (CID 3821334) is ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)Cc1ccc(C)s1.
What is the InChIKey of ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate?
The InChIKey is WWXQBKNOBNBGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-3-20-17(19)13-18(11-15-7-5-4-6-8-15)12-16-10-9-14(2)21-16/h4-10H,3,11-13H2,1-2H3.
What are the key properties of ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate?
ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate has a molecular weight of 303.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate is sourced from PubChem (CID 3821334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).