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

C16H23NO2S — CID 79228358

IUPACethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate
SMILESCCOC(=O)CN(CC1Cc2ccccc2S1)C(C)C
InChIInChI=1S/C16H23NO2S/c1-4-19-16(18)11-17(12(2)3)10-14-9-13-7-5-6-8-15(13)20-14/h5-8,12,14H,4,9-11H2,1-3H3
InChIKeyMGQPVLZIHCEWJW-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.98
Rot. Bonds6

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

ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate (PubChem CID 79228358) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate
PubChem CID79228358
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Nameethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate
SMILESCCOC(=O)CN(CC1Cc2ccccc2S1)C(C)C
InChIInChI=1S/C16H23NO2S/c1-4-19-16(18)11-17(12(2)3)10-14-9-13-7-5-6-8-15(13)20-14/h5-8,12,14H,4,9-11H2,1-3H3
InChIKeyMGQPVLZIHCEWJW-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-ethylpropan-2-amine
CID 79318825
methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 79228338
2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid
CID 79227316
ethyl 2-[2,3-dihydro-1H-indole-2-carbonyl(propan-2-yl)amino]acetate
CID 76894068
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-3-amine
CID 79319379
2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid
CID 79228516
3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]-2-methylpropanethioamide
CID 79222195
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)propanamide
CID 79214050
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid
CID 105354377
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine
CID 81195844
methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate
CID 79213130

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate?
The IUPAC name of ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate (CID 79228358) is ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate?
The canonical SMILES for ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate is CCOC(=O)CN(CC1Cc2ccccc2S1)C(C)C.
What is the InChIKey of ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate?
The InChIKey is MGQPVLZIHCEWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-4-19-16(18)11-17(12(2)3)10-14-9-13-7-5-6-8-15(13)20-14/h5-8,12,14H,4,9-11H2,1-3H3.
What are the key properties of ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate?
ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate has a molecular weight of 293.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate is sourced from PubChem (CID 79228358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).