[2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C14H14INO5S — CID 46640502

IUPAC[2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESO=C(COC(=O)CC1C=CS(=O)(=O)C1)Nc1cccc(I)c1
InChIInChI=1S/C14H14INO5S/c15-11-2-1-3-12(7-11)16-13(17)8-21-14(18)6-10-4-5-22(19,20)9-10/h1-5,7,10H,6,8-9H2,(H,16,17)
InChIKeyWZVIGDQGOVUGMH-UHFFFAOYSA-N
MW435.24 g/mol
LogP1.72
Rot. Bonds5

About [2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

[2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 46640502) has the molecular formula C14H14INO5S and a molecular weight of 435.24 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID46640502
Molecular FormulaC14H14INO5S
Molecular Weight435.24 g/mol
Exact Mass434.96
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESO=C(COC(=O)CC1C=CS(=O)(=O)C1)Nc1cccc(I)c1
InChIInChI=1S/C14H14INO5S/c15-11-2-1-3-12(7-11)16-13(17)8-21-14(18)6-10-4-5-22(19,20)9-10/h1-5,7,10H,6,8-9H2,(H,16,17)
InChIKeyWZVIGDQGOVUGMH-UHFFFAOYSA-N
XLogP1.72
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640871
[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2410507
[2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014515
[2-(3-iodoanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2469091
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55442286
[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23912620
[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 23939818
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 23796368
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
CID 9046010
[2-(3-iodoanilino)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 41465436
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640637
[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611431

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 46640502) is [2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is O=C(COC(=O)CC1C=CS(=O)(=O)C1)Nc1cccc(I)c1.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is WZVIGDQGOVUGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO5S/c15-11-2-1-3-12(7-11)16-13(17)8-21-14(18)6-10-4-5-22(19,20)9-10/h1-5,7,10H,6,8-9H2,(H,16,17).
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
[2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 435.24 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 46640502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).