N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H33N3O2S — CID 87331579

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)c1csc2c1CCCC2)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C27H33N3O2S/c1-2-20(31)13-7-4-8-15-23(26-28-17-24(29-26)19-11-5-3-6-12-19)30-27(32)22-18-33-25-16-10-9-14-21(22)25/h3,5-6,11-12,17-18,23H,2,4,7-10,13-16H2,1H3,(H,28,29)(H,30,32)/t23-/m0/s1
InChIKeyHPNCSBMUVWIQNU-QHCPKHFHSA-N
MW463.65 g/mol
LogP6.42
Rot. Bonds11

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 87331579) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID87331579
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)c1csc2c1CCCC2)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C27H33N3O2S/c1-2-20(31)13-7-4-8-15-23(26-28-17-24(29-26)19-11-5-3-6-12-19)30-27(32)22-18-33-25-16-10-9-14-21(22)25/h3,5-6,11-12,17-18,23H,2,4,7-10,13-16H2,1H3,(H,28,29)(H,30,32)/t23-/m0/s1
InChIKeyHPNCSBMUVWIQNU-QHCPKHFHSA-N
XLogP6.42
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 56.42
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

3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 171932712
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanamide
CID 87332007
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-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-1,3-thiazole-5-carboxamide
CID 159001267
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171932958
(2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid
CID 119367338
N-[4-amino-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide
CID 170342320
benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate
CID 147700439
methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid
CID 171928720
1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid
CID 171928698
2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
CID 67269007
2-(2,2-dimethylhydrazinyl)-2-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]propanamide
CID 141254987

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 87331579) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)c1csc2c1CCCC2)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HPNCSBMUVWIQNU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-2-20(31)13-7-4-8-15-23(26-28-17-24(29-26)19-11-5-3-6-12-19)30-27(32)22-18-33-25-16-10-9-14-21(22)25/h3,5-6,11-12,17-18,23H,2,4,7-10,13-16H2,1H3,(H,28,29)(H,30,32)/t23-/m0/s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 463.65 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 87331579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).