[(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid

C24H25N3O2S — CID 90760906

IUPAC[(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](Cc1csc2ccccc12)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C24H25N3O2S/c1-24(2,3)27(23(28)29)20(13-17-15-30-21-12-8-7-11-18(17)21)22-25-14-19(26-22)16-9-5-4-6-10-16/h4-12,14-15,20H,13H2,1-3H3,(H,25,26)(H,28,29)/t20-/m1/s1
InChIKeyGTUKQJWBQADFTP-HXUWFJFHSA-N
MW419.55 g/mol
LogP6.35
Rot. Bonds5

About [(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid

[(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid (PubChem CID 90760906) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is [(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid
PubChem CID90760906
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name[(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](Cc1csc2ccccc12)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C24H25N3O2S/c1-24(2,3)27(23(28)29)20(13-17-15-30-21-12-8-7-11-18(17)21)22-25-14-19(26-22)16-9-5-4-6-10-16/h4-12,14-15,20H,13H2,1-3H3,(H,25,26)(H,28,29)/t20-/m1/s1
InChIKeyGTUKQJWBQADFTP-HXUWFJFHSA-N
XLogP6.35
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[(1R)-1-(5-phenyl-1H-imidazol-2-yl)butyl]carbamic acid
CID 67214955
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid
CID 67213698
2-(5-chloro-1-benzothiophen-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
CID 67269007
3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid
CID 63737051
2-(5-phenyl-1H-imidazol-2-yl)butanenitrile
CID 116883109
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 89380990
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748
N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide
CID 148787483
[(1R)-4,4-dimethyl-3-phenyl-1-(5-phenyl-1H-imidazol-2-yl)pentyl]carbamic acid
CID 67214672
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
2-amino-3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116849978

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid?
The IUPAC name of [(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid (CID 90760906) is [(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@H](Cc1csc2ccccc12)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of [(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid?
The InChIKey is GTUKQJWBQADFTP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-24(2,3)27(23(28)29)20(13-17-15-30-21-12-8-7-11-18(17)21)22-25-14-19(26-22)16-9-5-4-6-10-16/h4-12,14-15,20H,13H2,1-3H3,(H,25,26)(H,28,29)/t20-/m1/s1.
What are the key properties of [(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid?
[(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid has a molecular weight of 419.55 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 90760906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).