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

C16H16N2O5S — CID 122119411

IUPAC5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)C1
InChIInChI=1S/C16H16N2O5S/c1-9-4-11(16(20)21)8-17(7-9)15(19)14-6-10-5-12(18(22)23)2-3-13(10)24-14/h2-3,5-6,9,11H,4,7-8H2,1H3,(H,20,21)
InChIKeyKYIFSGCQLWJNII-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.99
Rot. Bonds3

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

5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122119411) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID122119411
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)C1
InChIInChI=1S/C16H16N2O5S/c1-9-4-11(16(20)21)8-17(7-9)15(19)14-6-10-5-12(18(22)23)2-3-13(10)24-14/h2-3,5-6,9,11H,4,7-8H2,1H3,(H,20,21)
InChIKeyKYIFSGCQLWJNII-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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

6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122114433
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
[(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
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117089
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
CID 131866422
CID 131866422
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996833
3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 5006569
(4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
CID 46533962
1-(5-chlorothiophene-2-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122119428

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid (CID 122119411) is 5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)C1.
What is the InChIKey of 5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is KYIFSGCQLWJNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-9-4-11(16(20)21)8-17(7-9)15(19)14-6-10-5-12(18(22)23)2-3-13(10)24-14/h2-3,5-6,9,11H,4,7-8H2,1H3,(H,20,21).
What are the key properties of 5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid?
5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122119411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).