1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid

C17H23NO2S — CID 79228800

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CC2Cc3ccccc3S2)CC1
InChIInChI=1S/C17H23NO2S/c1-2-17(16(19)20)7-9-18(10-8-17)12-14-11-13-5-3-4-6-15(13)21-14/h3-6,14H,2,7-12H2,1H3,(H,19,20)
InChIKeyHTRDYHUFKOSGKH-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.28
Rot. Bonds4

About 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid (PubChem CID 79228800) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid
PubChem CID79228800
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CC2Cc3ccccc3S2)CC1
InChIInChI=1S/C17H23NO2S/c1-2-17(16(19)20)7-9-18(10-8-17)12-14-11-13-5-3-4-6-15(13)21-14/h3-6,14H,2,7-12H2,1H3,(H,19,20)
InChIKeyHTRDYHUFKOSGKH-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidine
CID 18545992
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane
CID 79319950
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidin-4-ol
CID 79227966
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 79315166
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 79227605
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
3-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidin-3-ol
CID 79228477
1-cyclopentyl-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperazine
CID 79311786
3-ethyl-1-[(2-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65063893
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3-dimethylpiperazine
CID 79224349
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid
CID 105354377
4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane
CID 79312215

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid (CID 79228800) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(CC2Cc3ccccc3S2)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is HTRDYHUFKOSGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-2-17(16(19)20)7-9-18(10-8-17)12-14-11-13-5-3-4-6-15(13)21-14/h3-6,14H,2,7-12H2,1H3,(H,19,20).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 305.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 79228800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).