3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid

C16H21NO3S — CID 107069526

IUPAC3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2csc3c2CCCC3)C1C(=O)O
InChIInChI=1S/C16H21NO3S/c1-10-5-4-8-17(14(10)16(19)20)15(18)12-9-21-13-7-3-2-6-11(12)13/h9-10,14H,2-8H2,1H3,(H,19,20)
InChIKeyCVYBZEVVLBZSSB-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.95
Rot. Bonds2

About 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid

3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid (PubChem CID 107069526) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid
PubChem CID107069526
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2csc3c2CCCC3)C1C(=O)O
InChIInChI=1S/C16H21NO3S/c1-10-5-4-8-17(14(10)16(19)20)15(18)12-9-21-13-7-3-2-6-11(12)13/h9-10,14H,2-8H2,1H3,(H,19,20)
InChIKeyCVYBZEVVLBZSSB-UHFFFAOYSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720472
(2,6-dimethylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 6618957
1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
CID 107068830
4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42897346
1-(2-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069786
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069840
(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760
N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
CID 55965328
1-(2-chloro-4,5-difluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069594
1-(2,4-dibromobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938402
methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919650
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 79410367

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid (CID 107069526) is 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid is CC1CCCN(C(=O)c2csc3c2CCCC3)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is CVYBZEVVLBZSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10-5-4-8-17(14(10)16(19)20)15(18)12-9-21-13-7-3-2-6-11(12)13/h9-10,14H,2-8H2,1H3,(H,19,20).
What are the key properties of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid?
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 307.42 g/mol, XLogP of 2.95, 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-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107069526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).