methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate

C27H26N2O5S2 — CID 28556868

IUPACmethyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)N[C@@H](C)c4ccccc4)cc3)ccc2s1
InChIInChI=1S/C27H26N2O5S2/c1-18(20-6-4-3-5-7-20)29-36(32,33)23-12-8-19(9-13-23)10-15-26(30)28-22-11-14-24-21(16-22)17-25(35-24)27(31)34-2/h3-9,11-14,16-18,29H,10,15H2,1-2H3,(H,28,30)/t18-/m0/s1
InChIKeyNTOXIRHYODSSMA-SFHVURJKSA-N
MW522.65 g/mol
LogP5.30
Rot. Bonds9

About methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate

methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate (PubChem CID 28556868) has the molecular formula C27H26N2O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
PubChem CID28556868
Molecular FormulaC27H26N2O5S2
Molecular Weight522.65 g/mol
Exact Mass522.13
IUPAC Namemethyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)N[C@@H](C)c4ccccc4)cc3)ccc2s1
InChIInChI=1S/C27H26N2O5S2/c1-18(20-6-4-3-5-7-20)29-36(32,33)23-12-8-19(9-13-23)10-15-26(30)28-22-11-14-24-21(16-22)17-25(35-24)27(31)34-2/h3-9,11-14,16-18,29H,10,15H2,1-2H3,(H,28,30)/t18-/m0/s1
InChIKeyNTOXIRHYODSSMA-SFHVURJKSA-N
XLogP5.30
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
CID 28557273
N-phenyl-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 1007033
N-(3-chlorophenyl)-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 126237934
methyl 2-[3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]benzoate
CID 2211920
N-(3-fluorophenyl)-3-[4-(1-phenylethylsulfamoyl)phenyl]propanamide
CID 2954630
methyl 2-[3-[4-(1-phenylethylsulfamoyl)phenyl]propanoylamino]benzoate
CID 2957805
N-(3-nitrophenyl)-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 126244326
methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28552018
N-naphthalen-1-yl-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 126235471
N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 100796380
methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28543490
N-(4-chloro-2-methylphenyl)-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 126255485

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate (CID 28556868) is methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)N[C@@H](C)c4ccccc4)cc3)ccc2s1.
What is the InChIKey of methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is NTOXIRHYODSSMA-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26N2O5S2/c1-18(20-6-4-3-5-7-20)29-36(32,33)23-12-8-19(9-13-23)10-15-26(30)28-22-11-14-24-21(16-22)17-25(35-24)27(31)34-2/h3-9,11-14,16-18,29H,10,15H2,1-2H3,(H,28,30)/t18-/m0/s1.
What are the key properties of methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate?
methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28556868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).