[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21ClN2O4S — CID 2514286

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCC(=O)NCc1ccccc1Cl)CCCC2
InChIInChI=1S/C20H21ClN2O4S/c1-12(24)23-19-18(14-7-3-5-9-16(14)28-19)20(26)27-11-17(25)22-10-13-6-2-4-8-15(13)21/h2,4,6,8H,3,5,7,9-11H2,1H3,(H,22,25)(H,23,24)
InChIKeyHSUYKSWZZVJWQS-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.71
Rot. Bonds6

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2514286) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2514286
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCC(=O)NCc1ccccc1Cl)CCCC2
InChIInChI=1S/C20H21ClN2O4S/c1-12(24)23-19-18(14-7-3-5-9-16(14)28-19)20(26)27-11-17(25)22-10-13-6-2-4-8-15(13)21/h2,4,6,8H,3,5,7,9-11H2,1H3,(H,22,25)(H,23,24)
InChIKeyHSUYKSWZZVJWQS-UHFFFAOYSA-N
XLogP3.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514177
[2-(2-fluoroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514343
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42964051
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775686
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2419690
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30051745
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4654393
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2624351
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18204318

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2514286) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)Nc1sc2c(c1C(=O)OCC(=O)NCc1ccccc1Cl)CCCC2.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HSUYKSWZZVJWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-12(24)23-19-18(14-7-3-5-9-16(14)28-19)20(26)27-11-17(25)22-10-13-6-2-4-8-15(13)21/h2,4,6,8H,3,5,7,9-11H2,1H3,(H,22,25)(H,23,24).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 420.92 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2514286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).