2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol

C21H19Cl3N2O3S — CID 68924772

IUPAC2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol
SMILESCOc1cccc(C2SC(CCO)c3nc(Cl)c(Cl)n3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C21H19Cl3N2O3S/c1-28-15-5-3-4-12(17(15)29-2)18-13-10-11(22)6-7-14(13)26-20(24)19(23)25-21(26)16(30-18)8-9-27/h3-7,10,16,18,27H,8-9H2,1-2H3
InChIKeySMPKTPWGLOGKEN-UHFFFAOYSA-N
MW485.82 g/mol
LogP6.11
Rot. Bonds5

About 2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol

2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol (PubChem CID 68924772) has the molecular formula C21H19Cl3N2O3S and a molecular weight of 485.82 g/mol. Its IUPAC name is 2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol
PubChem CID68924772
Molecular FormulaC21H19Cl3N2O3S
Molecular Weight485.82 g/mol
Exact Mass484.02
IUPAC Name2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol
SMILESCOc1cccc(C2SC(CCO)c3nc(Cl)c(Cl)n3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C21H19Cl3N2O3S/c1-28-15-5-3-4-12(17(15)29-2)18-13-10-11(22)6-7-14(13)26-20(24)19(23)25-21(26)16(30-18)8-9-27/h3-7,10,16,18,27H,8-9H2,1-2H3
InChIKeySMPKTPWGLOGKEN-UHFFFAOYSA-N
XLogP6.11
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.82
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4S,6R)-1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol
CID 68924770
2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate
CID 87623086
2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol
CID 143456046
3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid
CID 68919952
2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol
CID 90790895
ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate
CID 68916706
2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68916266
2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68916355
3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid
CID 68922477
2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68919795
propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68919299
propan-2-yl 2-[8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68922314

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol?
The IUPAC name of 2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol (CID 68924772) is 2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol.
What is the SMILES notation for 2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol?
The canonical SMILES for 2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol is COc1cccc(C2SC(CCO)c3nc(Cl)c(Cl)n3-c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol?
The InChIKey is SMPKTPWGLOGKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O3S/c1-28-15-5-3-4-12(17(15)29-2)18-13-10-11(22)6-7-14(13)26-20(24)19(23)25-21(26)16(30-18)8-9-27/h3-7,10,16,18,27H,8-9H2,1-2H3.
What are the key properties of 2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol?
2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol has a molecular weight of 485.82 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol is sourced from PubChem (CID 68924772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).