methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate

C13H17IN2O3S — CID 78950196

IUPACmethyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)c2csc(I)c2)CC1
InChIInChI=1S/C13H17IN2O3S/c1-19-12(17)2-3-15-4-6-16(7-5-15)13(18)10-8-11(14)20-9-10/h8-9H,2-7H2,1H3
InChIKeyQBUFOAOAGYPXFR-UHFFFAOYSA-N
MW408.26 g/mol
LogP1.67
Rot. Bonds4

About methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate

methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate (PubChem CID 78950196) has the molecular formula C13H17IN2O3S and a molecular weight of 408.26 g/mol. Its IUPAC name is methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate
PubChem CID78950196
Molecular FormulaC13H17IN2O3S
Molecular Weight408.26 g/mol
Exact Mass408.00
IUPAC Namemethyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)c2csc(I)c2)CC1
InChIInChI=1S/C13H17IN2O3S/c1-19-12(17)2-3-15-4-6-16(7-5-15)13(18)10-8-11(14)20-9-10/h8-9H,2-7H2,1H3
InChIKeyQBUFOAOAGYPXFR-UHFFFAOYSA-N
XLogP1.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate (CID 78950196) is methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C(=O)c2csc(I)c2)CC1.
What is the InChIKey of methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate?
The InChIKey is QBUFOAOAGYPXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3S/c1-19-12(17)2-3-15-4-6-16(7-5-15)13(18)10-8-11(14)20-9-10/h8-9H,2-7H2,1H3.
What are the key properties of methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate?
methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate has a molecular weight of 408.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 78950196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).