[2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C20H17ClN2O4S — CID 2425149

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C20H17ClN2O4S/c1-23(13-7-3-2-4-8-13)16(24)12-27-17(25)11-22-20(26)19-18(21)14-9-5-6-10-15(14)28-19/h2-10H,11-12H2,1H3,(H,22,26)
InChIKeyLNXDSISMNMAOHG-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.49
Rot. Bonds6

About [2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 2425149) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID2425149
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C20H17ClN2O4S/c1-23(13-7-3-2-4-8-13)16(24)12-27-17(25)11-22-20(26)19-18(21)14-9-5-6-10-15(14)28-19/h2-10H,11-12H2,1H3,(H,22,26)
InChIKeyLNXDSISMNMAOHG-UHFFFAOYSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 2425149) is [2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is LNXDSISMNMAOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-23(13-7-3-2-4-8-13)16(24)12-27-17(25)11-22-20(26)19-18(21)14-9-5-6-10-15(14)28-19/h2-10H,11-12H2,1H3,(H,22,26).
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 416.89 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 2425149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).