2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate

C29H29ClF3N3O4S — CID 67269006

IUPAC2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NC(=O)Cc1csc2ccc(Cl)cc12)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H28ClN3O2S.C2HF3O2/c1-18(32)8-4-2-7-11-23(27-29-16-24(31-27)19-9-5-3-6-10-19)30-26(33)14-20-17-34-25-13-12-21(28)15-22(20)25;3-2(4,5)1(6)7/h3,5-6,9-10,12-13,15-17,23H,2,4,7-8,11,14H2,1H3,(H,29,31)(H,30,33);(H,6,7)/t23-;/m0./s1
InChIKeyZJSQYCVXAVFDMG-BQAIUKQQSA-N
MW608.08 g/mol
LogP5.60
Rot. Bonds11

About 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate

2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate (PubChem CID 67269006) has the molecular formula C29H29ClF3N3O4S and a molecular weight of 608.08 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate
PubChem CID67269006
Molecular FormulaC29H29ClF3N3O4S
Molecular Weight608.08 g/mol
Exact Mass607.15
IUPAC Name2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NC(=O)Cc1csc2ccc(Cl)cc12)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H28ClN3O2S.C2HF3O2/c1-18(32)8-4-2-7-11-23(27-29-16-24(31-27)19-9-5-3-6-10-19)30-26(33)14-20-17-34-25-13-12-21(28)15-22(20)25;3-2(4,5)1(6)7/h3,5-6,9-10,12-13,15-17,23H,2,4,7-8,11,14H2,1H3,(H,29,31)(H,30,33);(H,6,7)/t23-;/m0./s1
InChIKeyZJSQYCVXAVFDMG-BQAIUKQQSA-N
XLogP5.60
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.08
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate (CID 67269006) is 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NC(=O)Cc1csc2ccc(Cl)cc12)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate?
The InChIKey is ZJSQYCVXAVFDMG-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H28ClN3O2S.C2HF3O2/c1-18(32)8-4-2-7-11-23(27-29-16-24(31-27)19-9-5-3-6-10-19)30-26(33)14-20-17-34-25-13-12-21(28)15-22(20)25;3-2(4,5)1(6)7/h3,5-6,9-10,12-13,15-17,23H,2,4,7-8,11,14H2,1H3,(H,29,31)(H,30,33);(H,6,7)/t23-;/m0./s1.
What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate?
2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate has a molecular weight of 608.08 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67269006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).