3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid

C15H21NO2S — CID 114278739

IUPAC3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid
SMILESCC1CN(C2CCCc3sccc32)CCC1C(=O)O
InChIInChI=1S/C15H21NO2S/c1-10-9-16(7-5-11(10)15(17)18)13-3-2-4-14-12(13)6-8-19-14/h6,8,10-11,13H,2-5,7,9H2,1H3,(H,17,18)
InChIKeyZAHLNCKLFXQPCS-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.17
Rot. Bonds2

About 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid

3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid (PubChem CID 114278739) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid
PubChem CID114278739
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid
SMILESCC1CN(C2CCCc3sccc32)CCC1C(=O)O
InChIInChI=1S/C15H21NO2S/c1-10-9-16(7-5-11(10)15(17)18)13-3-2-4-14-12(13)6-8-19-14/h6,8,10-11,13H,2-5,7,9H2,1H3,(H,17,18)
InChIKeyZAHLNCKLFXQPCS-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid
CID 65067115
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrolidin-3-amine
CID 62840592
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-3-amine
CID 62840248
[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium
CID 142063120
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
3-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine
CID 64953584
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid
CID 113431154
N,4-dimethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine
CID 115303898
1-cyclopropyl-3-methylpiperidine-4-carboxylic acid
CID 83846866
(2-methylcyclopentyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 107179387
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid
CID 103249503
2,5-dimethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine
CID 64937414

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid (CID 114278739) is 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid is CC1CN(C2CCCc3sccc32)CCC1C(=O)O.
What is the InChIKey of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid?
The InChIKey is ZAHLNCKLFXQPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-10-9-16(7-5-11(10)15(17)18)13-3-2-4-14-12(13)6-8-19-14/h6,8,10-11,13H,2-5,7,9H2,1H3,(H,17,18).
What are the key properties of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid?
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid has a molecular weight of 279.40 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 114278739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).