1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid

C10H11IN2O3S — CID 79693821

IUPAC1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1C(=O)c1csc(I)c1
InChIInChI=1S/C10H11IN2O3S/c11-8-3-6(5-17-8)9(14)13-2-1-12-4-7(13)10(15)16/h3,5,7,12H,1-2,4H2,(H,15,16)
InChIKeyRQKXOPXDLJLCGO-UHFFFAOYSA-N
MW366.18 g/mol
LogP0.85
Rot. Bonds2

About 1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid

1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid (PubChem CID 79693821) has the molecular formula C10H11IN2O3S and a molecular weight of 366.18 g/mol. Its IUPAC name is 1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid
PubChem CID79693821
Molecular FormulaC10H11IN2O3S
Molecular Weight366.18 g/mol
Exact Mass365.95
IUPAC Name1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1C(=O)c1csc(I)c1
InChIInChI=1S/C10H11IN2O3S/c11-8-3-6(5-17-8)9(14)13-2-1-12-4-7(13)10(15)16/h3,5,7,12H,1-2,4H2,(H,15,16)
InChIKeyRQKXOPXDLJLCGO-UHFFFAOYSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxamide
CID 79694089
(5-iodothiophen-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470762
1-(5-bromothiophene-3-carbonyl)piperazine-2-carboxamide
CID 107963605
[4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 79693177
1-(2-oxo-1,3-dihydroindole-5-carbonyl)piperazine-2-carboxylic acid
CID 102711591
tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81002522
1-(5-iodothiophene-3-carbonyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 78949483
1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid
CID 79684884
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 120657361
(5-bromothiophen-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119473006
ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 79693514
(4-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid (CID 79693821) is 1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid is O=C(O)C1CNCCN1C(=O)c1csc(I)c1.
What is the InChIKey of 1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid?
The InChIKey is RQKXOPXDLJLCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2O3S/c11-8-3-6(5-17-8)9(14)13-2-1-12-4-7(13)10(15)16/h3,5,7,12H,1-2,4H2,(H,15,16).
What are the key properties of 1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid?
1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid has a molecular weight of 366.18 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodothiophene-3-carbonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 79693821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).