[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H25NO3S — CID 7238389

IUPAC[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@@H](NC(=O)COC(=O)c1cc2c(s1)CCCC2)c1ccc(C)cc1
InChIInChI=1S/C21H25NO3S/c1-3-17(15-10-8-14(2)9-11-15)22-20(23)13-25-21(24)19-12-16-6-4-5-7-18(16)26-19/h8-12,17H,3-7,13H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyYVKZEUZIYWNYGP-QGZVFWFLSA-N
MW371.50 g/mol
LogP4.36
Rot. Bonds6

About [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7238389) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7238389
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@@H](NC(=O)COC(=O)c1cc2c(s1)CCCC2)c1ccc(C)cc1
InChIInChI=1S/C21H25NO3S/c1-3-17(15-10-8-14(2)9-11-15)22-20(23)13-25-21(24)19-12-16-6-4-5-7-18(16)26-19/h8-12,17H,3-7,13H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyYVKZEUZIYWNYGP-QGZVFWFLSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715119
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7594763
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668987
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-oxo-2-(propan-2-ylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291855
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509446
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352121
[2-oxo-2-(1-phenylethylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505649
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238591
[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3670903
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238405
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352124

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7238389) is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@@H](NC(=O)COC(=O)c1cc2c(s1)CCCC2)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is YVKZEUZIYWNYGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-3-17(15-10-8-14(2)9-11-15)22-20(23)13-25-21(24)19-12-16-6-4-5-7-18(16)26-19/h8-12,17H,3-7,13H2,1-2H3,(H,22,23)/t17-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 371.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7238389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).