[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C23H28N2O4S — CID 42978909

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1
InChIInChI=1S/C23H28N2O4S/c1-15-3-8-20-17(13-15)14-21(30-20)23(27)29-16(2)22(26)24-18-4-6-19(7-5-18)25-9-11-28-12-10-25/h4-7,14-16H,3,8-13H2,1-2H3,(H,24,26)
InChIKeyGLBZZKXEYJEQHY-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.89
Rot. Bonds5

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 42978909) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID42978909
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1
InChIInChI=1S/C23H28N2O4S/c1-15-3-8-20-17(13-15)14-21(30-20)23(27)29-16(2)22(26)24-18-4-6-19(7-5-18)25-9-11-28-12-10-25/h4-7,14-16H,3,8-13H2,1-2H3,(H,24,26)
InChIKeyGLBZZKXEYJEQHY-UHFFFAOYSA-N
XLogP3.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7401577
(5S)-5-methyl-N-(4-morpholin-4-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2526469
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792196
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402132
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792051
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984777
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984775
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7376547
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792287
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984876
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7716020

Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 42978909) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC1CCc2sc(C(=O)OC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is GLBZZKXEYJEQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-15-3-8-20-17(13-15)14-21(30-20)23(27)29-16(2)22(26)24-18-4-6-19(7-5-18)25-9-11-28-12-10-25/h4-7,14-16H,3,8-13H2,1-2H3,(H,24,26).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 42978909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).