6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid

C16H16N2O5S — CID 122114433

IUPAC6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C16H16N2O5S/c1-9-2-3-10(16(20)21)8-17(9)15(19)14-7-11-6-12(18(22)23)4-5-13(11)24-14/h4-7,9-10H,2-3,8H2,1H3,(H,20,21)
InChIKeyFZAAPZZWJXWRQN-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.13
Rot. Bonds3

About 6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid

6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122114433) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID122114433
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C16H16N2O5S/c1-9-2-3-10(16(20)21)8-17(9)15(19)14-7-11-6-12(18(22)23)4-5-13(11)24-14/h4-7,9-10H,2-3,8H2,1H3,(H,20,21)
InChIKeyFZAAPZZWJXWRQN-UHFFFAOYSA-N
XLogP3.13
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122119411
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 9489435
(4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
CID 46533962
1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122112684
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
CID 131866422
CID 131866422
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120658742
1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741898
3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 5006569
6-methyl-1-(5-methyl-4-propylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122083821
6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122114139
1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083558

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid (CID 122114433) is 6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is FZAAPZZWJXWRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-9-2-3-10(16(20)21)8-17(9)15(19)14-7-11-6-12(18(22)23)4-5-13(11)24-14/h4-7,9-10H,2-3,8H2,1H3,(H,20,21).
What are the key properties of 6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid?
6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122114433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).