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

C20H21BrN2O4S — CID 30051745

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1ccc(Br)cc1C)CCCC2
InChIInChI=1S/C20H21BrN2O4S/c1-11-9-13(21)7-8-15(11)23-17(25)10-27-20(26)18-14-5-3-4-6-16(14)28-19(18)22-12(2)24/h7-9H,3-6,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyQMJBJKUIBVKBRS-UHFFFAOYSA-N
MW465.37 g/mol
LogP4.45
Rot. Bonds5

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

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 30051745) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID30051745
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1ccc(Br)cc1C)CCCC2
InChIInChI=1S/C20H21BrN2O4S/c1-11-9-13(21)7-8-15(11)23-17(25)10-27-20(26)18-14-5-3-4-6-16(14)28-19(18)22-12(2)24/h7-9H,3-6,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyQMJBJKUIBVKBRS-UHFFFAOYSA-N
XLogP4.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514343
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 35718573
ethyl 2-[[2-[2-(4-bromophenyl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5200563
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281
[2-(3-methylbutylamino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514177
ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5117435
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
ethyl 2-[[2-(2-amino-5-hydroxybenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2439026
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502889
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515914
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42964051

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 30051745) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1ccc(Br)cc1C)CCCC2.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QMJBJKUIBVKBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-11-9-13(21)7-8-15(11)23-17(25)10-27-20(26)18-14-5-3-4-6-16(14)28-19(18)22-12(2)24/h7-9H,3-6,10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 465.37 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 30051745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).