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

C27H28ClN3O2S — CID 67269007

IUPAC2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
SMILESCC(=O)CCCCC[C@H](NC(=O)Cc1csc2ccc(Cl)cc12)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C27H28ClN3O2S/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/h3,5-6,9-10,12-13,15-17,23H,2,4,7-8,11,14H2,1H3,(H,29,31)(H,30,33)/t23-/m0/s1
InChIKeyOJFWZJKJWNYGLC-QHCPKHFHSA-N
MW494.06 g/mol
LogP6.88
Rot. Bonds11

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

2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide (PubChem CID 67269007) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
PubChem CID67269007
Molecular FormulaC27H28ClN3O2S
Molecular Weight494.06 g/mol
Exact Mass493.16
IUPAC Name2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
SMILESCC(=O)CCCCC[C@H](NC(=O)Cc1csc2ccc(Cl)cc12)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C27H28ClN3O2S/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/h3,5-6,9-10,12-13,15-17,23H,2,4,7-8,11,14H2,1H3,(H,29,31)(H,30,33)/t23-/m0/s1
InChIKeyOJFWZJKJWNYGLC-QHCPKHFHSA-N
XLogP6.88
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid
CID 171932643
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
CID 67268971
2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide
CID 87331254
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171932958
1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide
CID 44589633
2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate
CID 67268694
N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171931986
3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
CID 87331555
2-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid
CID 171928550
4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
CID 87332193
1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]imidazole-4-sulfonamide
CID 87331947
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 87331579

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-2-yl)octyl]acetamide?
The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide (CID 67269007) is 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide.
What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide?
The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide is CC(=O)CCCCC[C@H](NC(=O)Cc1csc2ccc(Cl)cc12)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide?
The InChIKey is OJFWZJKJWNYGLC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/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/h3,5-6,9-10,12-13,15-17,23H,2,4,7-8,11,14H2,1H3,(H,29,31)(H,30,33)/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-2-yl)octyl]acetamide?
2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide has a molecular weight of 494.06 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 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-2-yl)octyl]acetamide is sourced from PubChem (CID 67269007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).