ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate

C15H21NO2S — CID 79220753

IUPACethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate
SMILESCCOC(=O)CCN(C)CC1CSc2ccccc21
InChIInChI=1S/C15H21NO2S/c1-3-18-15(17)8-9-16(2)10-12-11-19-14-7-5-4-6-13(12)14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyUCGHSABPVNVRMA-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.76
Rot. Bonds6

About ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate

ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate (PubChem CID 79220753) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate
PubChem CID79220753
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Nameethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate
SMILESCCOC(=O)CCN(C)CC1CSc2ccccc21
InChIInChI=1S/C15H21NO2S/c1-3-18-15(17)8-9-16(2)10-12-11-19-14-7-5-4-6-13(12)14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyUCGHSABPVNVRMA-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate
CID 79221523
ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate
CID 79220941
2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]-N,N-diethylacetamide
CID 79315662
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine
CID 79226851
ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 79220875
2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 79220802
ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate
CID 79214896
1-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105416309
2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid
CID 79221506
ethyl 3-[2,3-dihydro-1H-indene-2-carbonyl(methyl)amino]propanoate
CID 106703666
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethoxymethanamine
CID 79221788

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate?
The IUPAC name of ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate (CID 79220753) is ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate?
The canonical SMILES for ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate is CCOC(=O)CCN(C)CC1CSc2ccccc21.
What is the InChIKey of ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate?
The InChIKey is UCGHSABPVNVRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-3-18-15(17)8-9-16(2)10-12-11-19-14-7-5-4-6-13(12)14/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate?
ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate has a molecular weight of 279.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate is sourced from PubChem (CID 79220753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).