methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate

C14H11IO3S — CID 82885233

IUPACmethyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)c2ccccc2I)s1
InChIInChI=1S/C14H11IO3S/c1-18-13(16)8-9-6-7-12(19-9)14(17)10-4-2-3-5-11(10)15/h2-7H,8H2,1H3
InChIKeyCIQAXBVETGIWDR-UHFFFAOYSA-N
MW386.21 g/mol
LogP3.30
Rot. Bonds4

About methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate

methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate (PubChem CID 82885233) has the molecular formula C14H11IO3S and a molecular weight of 386.21 g/mol. Its IUPAC name is methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate
PubChem CID82885233
Molecular FormulaC14H11IO3S
Molecular Weight386.21 g/mol
Exact Mass385.95
IUPAC Namemethyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)c2ccccc2I)s1
InChIInChI=1S/C14H11IO3S/c1-18-13(16)8-9-6-7-12(19-9)14(17)10-4-2-3-5-11(10)15/h2-7H,8H2,1H3
InChIKeyCIQAXBVETGIWDR-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-(2-fluoro-3-methylbenzoyl)thiophen-2-yl]acetate
CID 82884808
methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate
CID 107981742
methyl 2-[5-(2-bromo-4-methylbenzoyl)thiophen-2-yl]acetate
CID 82894244
methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate
CID 106860860
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
methyl 2-[5-(2-bromo-5-fluorobenzoyl)thiophen-2-yl]acetate
CID 82885519
methyl 2-[5-(2,4,6-trifluorobenzoyl)thiophen-2-yl]acetate
CID 82885826
methyl 2-[5-(3-methylfuran-2-carbonyl)thiophen-2-yl]acetate
CID 82884899
methyl 2-[5-(2-methyl-2-phenylpropanoyl)thiophen-2-yl]acetate
CID 82885819
methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate
CID 82886030
methyl 2-(5-butanoylthiophen-2-yl)acetate
CID 13224044
methyl 2-[5-(3,4-difluorobenzoyl)thiophen-2-yl]acetate
CID 82885335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate (CID 82885233) is methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate is COC(=O)Cc1ccc(C(=O)c2ccccc2I)s1.
What is the InChIKey of methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate?
The InChIKey is CIQAXBVETGIWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IO3S/c1-18-13(16)8-9-6-7-12(19-9)14(17)10-4-2-3-5-11(10)15/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate?
methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate has a molecular weight of 386.21 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate is sourced from PubChem (CID 82885233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).