ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate

C14H19IN2O5S — CID 118368830

IUPACethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCN1Cc2cc(I)cn2C1=O)S(C)(=O)=O
InChIInChI=1S/C14H19IN2O5S/c1-4-22-12(18)14(2,23(3,20)21)5-6-16-9-11-7-10(15)8-17(11)13(16)19/h7-8H,4-6,9H2,1-3H3
InChIKeyVKHUEVMPXXBYNN-UHFFFAOYSA-N
MW454.29 g/mol
LogP1.63
Rot. Bonds6

About ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate

ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate (PubChem CID 118368830) has the molecular formula C14H19IN2O5S and a molecular weight of 454.29 g/mol. Its IUPAC name is ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate
PubChem CID118368830
Molecular FormulaC14H19IN2O5S
Molecular Weight454.29 g/mol
Exact Mass454.01
IUPAC Nameethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCN1Cc2cc(I)cn2C1=O)S(C)(=O)=O
InChIInChI=1S/C14H19IN2O5S/c1-4-22-12(18)14(2,23(3,20)21)5-6-16-9-11-7-10(15)8-17(11)13(16)19/h7-8H,4-6,9H2,1-3H3
InChIKeyVKHUEVMPXXBYNN-UHFFFAOYSA-N
XLogP1.63
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate (CID 118368830) is ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate is CCOC(=O)C(C)(CCN1Cc2cc(I)cn2C1=O)S(C)(=O)=O.
What is the InChIKey of ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is VKHUEVMPXXBYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O5S/c1-4-22-12(18)14(2,23(3,20)21)5-6-16-9-11-7-10(15)8-17(11)13(16)19/h7-8H,4-6,9H2,1-3H3.
What are the key properties of ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate?
ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 454.29 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 118368830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).