[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C14H13Cl2NO5S — CID 46640871

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESO=C(COC(=O)CC1C=CS(=O)(=O)C1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl2NO5S/c15-10-2-1-3-11(16)14(10)17-12(18)7-22-13(19)6-9-4-5-23(20,21)8-9/h1-5,9H,6-8H2,(H,17,18)
InChIKeyRNBWHZKBGXNKFG-UHFFFAOYSA-N
MW378.23 g/mol
LogP2.42
Rot. Bonds5

About [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 46640871) has the molecular formula C14H13Cl2NO5S and a molecular weight of 378.23 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID46640871
Molecular FormulaC14H13Cl2NO5S
Molecular Weight378.23 g/mol
Exact Mass376.99
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESO=C(COC(=O)CC1C=CS(=O)(=O)C1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl2NO5S/c15-10-2-1-3-11(16)14(10)17-12(18)7-22-13(19)6-9-4-5-23(20,21)8-9/h1-5,9H,6-8H2,(H,17,18)
InChIKeyRNBWHZKBGXNKFG-UHFFFAOYSA-N
XLogP2.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640502
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668258
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55442286
[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 8019688
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55442221
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065484
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2625515
cis-[2-(2,6-dichloroanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778354
N-benzhydryl-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 17495507
[2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518626
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 16512644
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640637

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 46640871) is [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is O=C(COC(=O)CC1C=CS(=O)(=O)C1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is RNBWHZKBGXNKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO5S/c15-10-2-1-3-11(16)14(10)17-12(18)7-22-13(19)6-9-4-5-23(20,21)8-9/h1-5,9H,6-8H2,(H,17,18).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 378.23 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 46640871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).