2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone

C14H13IO3S — CID 79693880

IUPAC2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone
SMILESCOc1ccc(CC(=O)c2csc(I)c2)cc1OC
InChIInChI=1S/C14H13IO3S/c1-17-12-4-3-9(6-13(12)18-2)5-11(16)10-7-14(15)19-8-10/h3-4,6-8H,5H2,1-2H3
InChIKeyBKXWHLMXMQZAFP-UHFFFAOYSA-N
MW388.23 g/mol
LogP3.80
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone

2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone (PubChem CID 79693880) has the molecular formula C14H13IO3S and a molecular weight of 388.23 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone
PubChem CID79693880
Molecular FormulaC14H13IO3S
Molecular Weight388.23 g/mol
Exact Mass387.96
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone
SMILESCOc1ccc(CC(=O)c2csc(I)c2)cc1OC
InChIInChI=1S/C14H13IO3S/c1-17-12-4-3-9(6-13(12)18-2)5-11(16)10-7-14(15)19-8-10/h3-4,6-8H,5H2,1-2H3
InChIKeyBKXWHLMXMQZAFP-UHFFFAOYSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 53.80
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

2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
2-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)ethanone
CID 60919062
2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone
CID 114964703
1-(2,5-dichlorothiophen-3-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 43344752
2-(4-iodophenyl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 114974195
1-(3-bromo-5-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethanone
CID 107956974
1-(5-iodothiophen-3-yl)-2-pyridin-3-ylethanone
CID 115799235
5-iodo-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 78948437
1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 102826940
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
2-(2,5-difluorophenyl)-1-(5-iodothiophen-3-yl)ethanone
CID 114964088
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone (CID 79693880) is 2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone is COc1ccc(CC(=O)c2csc(I)c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone?
The InChIKey is BKXWHLMXMQZAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO3S/c1-17-12-4-3-9(6-13(12)18-2)5-11(16)10-7-14(15)19-8-10/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone?
2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone has a molecular weight of 388.23 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone is sourced from PubChem (CID 79693880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).