1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol

C18H23N3OS — CID 166311230

IUPAC1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol
SMILESCC(C)(C)n1ccnc1CNCC(O)c1cc2ccccc2s1
InChIInChI=1S/C18H23N3OS/c1-18(2,3)21-9-8-20-17(21)12-19-11-14(22)16-10-13-6-4-5-7-15(13)23-16/h4-10,14,19,22H,11-12H2,1-3H3
InChIKeyZJVIASXCRFUNCD-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.68
Rot. Bonds5

About 1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol

1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol (PubChem CID 166311230) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol
PubChem CID166311230
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol
SMILESCC(C)(C)n1ccnc1CNCC(O)c1cc2ccccc2s1
InChIInChI=1S/C18H23N3OS/c1-18(2,3)21-9-8-20-17(21)12-19-11-14(22)16-10-13-6-4-5-7-15(13)23-16/h4-10,14,19,22H,11-12H2,1-3H3
InChIKeyZJVIASXCRFUNCD-UHFFFAOYSA-N
XLogP3.68
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzothiophen-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 115819253
(1R)-1-(1-benzothiophen-2-yl)propan-1-ol
CID 171099380
1-(1-benzothiophen-2-yl)-2-(4-ethylphenyl)ethanol
CID 114980831
(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
CID 102424617
1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115814230
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-4-methylthiophene-3-carboxamide
CID 97073876
1-(1-benzothiophen-2-yl)-2-bromoethanol
CID 130171136
ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
CID 42631132
2-[2-(dimethylsulfamoylamino)-1-hydroxyethyl]-1-benzothiophene
CID 71967723
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1,2-oxazole-3-carboxamide
CID 97084288
N-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-cyclopropylpyrrole-2-carboxamide
CID 110007533
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-tert-butylpropanamide
CID 104579257

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol?
The IUPAC name of 1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol (CID 166311230) is 1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol is CC(C)(C)n1ccnc1CNCC(O)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol?
The InChIKey is ZJVIASXCRFUNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-18(2,3)21-9-8-20-17(21)12-19-11-14(22)16-10-13-6-4-5-7-15(13)23-16/h4-10,14,19,22H,11-12H2,1-3H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol?
1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol has a molecular weight of 329.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-2-[(1-tert-butylimidazol-2-yl)methylamino]ethanol is sourced from PubChem (CID 166311230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).