6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid

C15H14N4O5S — CID 166237583

IUPAC6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)n1
InChIInChI=1S/C15H14N4O5S/c20-14(11-4-5-13(25-11)19(23)24)18-8-6-17(7-9-18)12-3-1-2-10(16-12)15(21)22/h1-5H,6-9H2,(H,21,22)
InChIKeyRVZRQAUGSLLERB-UHFFFAOYSA-N
MW362.37 g/mol
LogP1.71
Rot. Bonds4

About 6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 166237583) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is 6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID166237583
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC Name6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)n1
InChIInChI=1S/C15H14N4O5S/c20-14(11-4-5-13(25-11)19(23)24)18-8-6-17(7-9-18)12-3-1-2-10(16-12)15(21)22/h1-5H,6-9H2,(H,21,22)
InChIKeyRVZRQAUGSLLERB-UHFFFAOYSA-N
XLogP1.71
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 133409452
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7535276
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053949
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7294798
[4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 46456067
(4-phenylpiperazin-1-yl)-(6-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 84573598
1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 46456227
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
(5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 17393436

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid (CID 166237583) is 6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)n1.
What is the InChIKey of 6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is RVZRQAUGSLLERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S/c20-14(11-4-5-13(25-11)19(23)24)18-8-6-17(7-9-18)12-3-1-2-10(16-12)15(21)22/h1-5H,6-9H2,(H,21,22).
What are the key properties of 6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 362.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166237583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).