ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate

C18H23NO2S — CID 177068540

IUPACethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1N1CCC(C)(C)CC1
InChIInChI=1S/C18H23NO2S/c1-4-21-17(20)16-15(13-7-5-6-8-14(13)22-16)19-11-9-18(2,3)10-12-19/h5-8H,4,9-12H2,1-3H3
InChIKeyUUUWNSUIABYFMQ-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.70
Rot. Bonds3

About ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate

ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate (PubChem CID 177068540) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate
PubChem CID177068540
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Nameethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1N1CCC(C)(C)CC1
InChIInChI=1S/C18H23NO2S/c1-4-21-17(20)16-15(13-7-5-6-8-14(13)22-16)19-11-9-18(2,3)10-12-19/h5-8H,4,9-12H2,1-3H3
InChIKeyUUUWNSUIABYFMQ-UHFFFAOYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103
ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate
CID 1038250
ethyl 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932234
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 11930749
cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
CID 8666019
ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate
CID 102360536
ethyl 6-[(3-chloro-1-benzothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55316378
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 8966514
ethyl 3-amino-4-cyano-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103505607
ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate
CID 44542446
propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 154301993

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate (CID 177068540) is ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1N1CCC(C)(C)CC1.
What is the InChIKey of ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate?
The InChIKey is UUUWNSUIABYFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-4-21-17(20)16-15(13-7-5-6-8-14(13)22-16)19-11-9-18(2,3)10-12-19/h5-8H,4,9-12H2,1-3H3.
What are the key properties of ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate?
ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate has a molecular weight of 317.45 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 177068540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).