[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate

C22H21ClN2O4S — CID 16528482

IUPAC[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2sc3ccccc3c2Cl)c(C)c1
InChIInChI=1S/C22H21ClN2O4S/c1-12-8-13(2)20(14(3)9-12)25-17(26)10-24-18(27)11-29-22(28)21-19(23)15-6-4-5-7-16(15)30-21/h4-9H,10-11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyCNZOQTYHDCGEJG-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.39
Rot. Bonds6

About [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 16528482) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID16528482
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2sc3ccccc3c2Cl)c(C)c1
InChIInChI=1S/C22H21ClN2O4S/c1-12-8-13(2)20(14(3)9-12)25-17(26)10-24-18(27)11-29-22(28)21-19(23)15-6-4-5-7-16(15)30-21/h4-9H,10-11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyCNZOQTYHDCGEJG-UHFFFAOYSA-N
XLogP4.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1H-indole-2-carboxylate
CID 55704160
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-chlorobenzoate
CID 7483934
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylbenzoate
CID 7695929
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-phenylbenzoate
CID 42980133
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2353387
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] pyridine-2-carboxylate
CID 7477161
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 16528482) is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate is Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2sc3ccccc3c2Cl)c(C)c1.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is CNZOQTYHDCGEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-12-8-13(2)20(14(3)9-12)25-17(26)10-24-18(27)11-29-22(28)21-19(23)15-6-4-5-7-16(15)30-21/h4-9H,10-11H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 444.94 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16528482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).