[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate

C16H14Cl3NO3S — CID 55357935

IUPAC[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
SMILESCN(Cc1ccc(Cl)s1)C(=O)COC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H14Cl3NO3S/c1-20(8-10-5-6-14(19)24-10)15(21)9-23-16(22)7-11-12(17)3-2-4-13(11)18/h2-6H,7-9H2,1H3
InChIKeyIFJUZBNEEQMPTH-UHFFFAOYSA-N
MW406.72 g/mol
LogP4.45
Rot. Bonds6

About [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate

[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate (PubChem CID 55357935) has the molecular formula C16H14Cl3NO3S and a molecular weight of 406.72 g/mol. Its IUPAC name is [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
PubChem CID55357935
Molecular FormulaC16H14Cl3NO3S
Molecular Weight406.72 g/mol
Exact Mass404.98
IUPAC Name[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
SMILESCN(Cc1ccc(Cl)s1)C(=O)COC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H14Cl3NO3S/c1-20(8-10-5-6-14(19)24-10)15(21)9-23-16(22)7-11-12(17)3-2-4-13(11)18/h2-6H,7-9H2,1H3
InChIKeyIFJUZBNEEQMPTH-UHFFFAOYSA-N
XLogP4.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.72
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate (CID 55357935) is [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate is CN(Cc1ccc(Cl)s1)C(=O)COC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The InChIKey is IFJUZBNEEQMPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO3S/c1-20(8-10-5-6-14(19)24-10)15(21)9-23-16(22)7-11-12(17)3-2-4-13(11)18/h2-6H,7-9H2,1H3.
What are the key properties of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate has a molecular weight of 406.72 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 55357935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).