methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate

C25H28F3N3O7S2 — CID 67267963

IUPACmethyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)c1sccc1S(=O)(=O)N[C@@H](CCCCCC(C)=O)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H27N3O5S2.C2HF3O2/c1-16(27)9-5-3-8-12-18(22-24-15-19(25-22)17-10-6-4-7-11-17)26-33(29,30)20-13-14-32-21(20)23(28)31-2;3-2(4,5)1(6)7/h4,6-7,10-11,13-15,18,26H,3,5,8-9,12H2,1-2H3,(H,24,25);(H,6,7)/t18-;/m0./s1
InChIKeyOURYQRSCFFPBBG-FERBBOLQSA-N
MW603.64 g/mol
LogP3.20
Rot. Bonds12

About methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate

methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 67267963) has the molecular formula C25H28F3N3O7S2 and a molecular weight of 603.64 g/mol. Its IUPAC name is methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate
PubChem CID67267963
Molecular FormulaC25H28F3N3O7S2
Molecular Weight603.64 g/mol
Exact Mass603.13
IUPAC Namemethyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)c1sccc1S(=O)(=O)N[C@@H](CCCCCC(C)=O)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H27N3O5S2.C2HF3O2/c1-16(27)9-5-3-8-12-18(22-24-15-19(25-22)17-10-6-4-7-11-17)26-33(29,30)20-13-14-32-21(20)23(28)31-2;3-2(4,5)1(6)7/h4,6-7,10-11,13-15,18,26H,3,5,8-9,12H2,1-2H3,(H,24,25);(H,6,7)/t18-;/m0./s1
InChIKeyOURYQRSCFFPBBG-FERBBOLQSA-N
XLogP3.20
TPSA159.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.64
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate (CID 67267963) is methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate is COC(=O)c1sccc1S(=O)(=O)N[C@@H](CCCCCC(C)=O)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is OURYQRSCFFPBBG-FERBBOLQSA-N. The full InChI is InChI=1S/C23H27N3O5S2.C2HF3O2/c1-16(27)9-5-3-8-12-18(22-24-15-19(25-22)17-10-6-4-7-11-17)26-33(29,30)20-13-14-32-21(20)23(28)31-2;3-2(4,5)1(6)7/h4,6-7,10-11,13-15,18,26H,3,5,8-9,12H2,1-2H3,(H,24,25);(H,6,7)/t18-;/m0./s1.
What are the key properties of methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 603.64 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]thiophene-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67267963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).