2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid

C15H21NO2S — CID 113431154

IUPAC2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C1CCCc2sccc21
InChIInChI=1S/C15H21NO2S/c1-15(14(17)18)8-2-3-9-16(15)12-5-4-6-13-11(12)7-10-19-13/h7,10,12H,2-6,8-9H2,1H3,(H,17,18)
InChIKeySTVNWXVFSGNSBE-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.45
Rot. Bonds2

About 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid

2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid (PubChem CID 113431154) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid
PubChem CID113431154
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C1CCCc2sccc21
InChIInChI=1S/C15H21NO2S/c1-15(14(17)18)8-2-3-9-16(15)12-5-4-6-13-11(12)7-10-19-13/h7,10,12H,2-6,8-9H2,1H3,(H,17,18)
InChIKeySTVNWXVFSGNSBE-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,4-dimethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine
CID 115303898
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid
CID 114278739
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid
CID 65067115
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336828
8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62843533
1-piperidin-1-yl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-1-one
CID 62841964
5-(2,2-dimethylcyclopentyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 79862790
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrolidin-3-amine
CID 62840592
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid
CID 82769522
[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium
CID 142063120
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-3-amine
CID 62840248

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid (CID 113431154) is 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1C1CCCc2sccc21.
What is the InChIKey of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid?
The InChIKey is STVNWXVFSGNSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-15(14(17)18)8-2-3-9-16(15)12-5-4-6-13-11(12)7-10-19-13/h7,10,12H,2-6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid?
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid has a molecular weight of 279.40 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 113431154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).