ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate

C16H21NO2S — CID 79221523

IUPACethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(CC1CSc2ccccc21)C1CC1
InChIInChI=1S/C16H21NO2S/c1-2-19-16(18)10-17(13-7-8-13)9-12-11-20-15-6-4-3-5-14(12)15/h3-6,12-13H,2,7-11H2,1H3
InChIKeyXCSOIVAMGYVLTL-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.90
Rot. Bonds6

About ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate

ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate (PubChem CID 79221523) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate
PubChem CID79221523
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Nameethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(CC1CSc2ccccc21)C1CC1
InChIInChI=1S/C16H21NO2S/c1-2-19-16(18)10-17(13-7-8-13)9-12-11-20-15-6-4-3-5-14(12)15/h3-6,12-13H,2,7-11H2,1H3
InChIKeyXCSOIVAMGYVLTL-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.90
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 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate
CID 79220753
2-[cyclopentyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]ethanethioamide
CID 79221101
ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 79220875
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
methyl 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(cyclopentyl)amino]acetate
CID 115536740
ethyl 2-[cyclopropyl(2,3-dihydro-1-benzofuran-2-ylmethyl)amino]acetate
CID 63663084
ethyl 2-[benzyl(cycloheptyl)amino]acetate
CID 82925724
N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine
CID 102860429
ethyl 2-[cyclopropyl(2-phenylsulfanylethyl)amino]acetate
CID 62025910
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethoxymethanamine
CID 79221788

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate?
The IUPAC name of ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate (CID 79221523) is ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate?
The canonical SMILES for ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate is CCOC(=O)CN(CC1CSc2ccccc21)C1CC1.
What is the InChIKey of ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate?
The InChIKey is XCSOIVAMGYVLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-2-19-16(18)10-17(13-7-8-13)9-12-11-20-15-6-4-3-5-14(12)15/h3-6,12-13H,2,7-11H2,1H3.
What are the key properties of ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate?
ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate has a molecular weight of 291.42 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 ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate is sourced from PubChem (CID 79221523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).