1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol

C20H22ClNO3S — CID 70076398

IUPAC1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol
SMILESCOc1ccc(CCNCC(O)c2cccc3ccsc23)c(Cl)c1OC
InChIInChI=1S/C20H22ClNO3S/c1-24-17-7-6-13(18(21)19(17)25-2)8-10-22-12-16(23)15-5-3-4-14-9-11-26-20(14)15/h3-7,9,11,16,22-23H,8,10,12H2,1-2H3
InChIKeyOKLOGQDNUNTBIO-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.44
Rot. Bonds8

About 1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol

1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol (PubChem CID 70076398) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol
PubChem CID70076398
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol
SMILESCOc1ccc(CCNCC(O)c2cccc3ccsc23)c(Cl)c1OC
InChIInChI=1S/C20H22ClNO3S/c1-24-17-7-6-13(18(21)19(17)25-2)8-10-22-12-16(23)15-5-3-4-14-9-11-26-20(14)15/h3-7,9,11,16,22-23H,8,10,12H2,1-2H3
InChIKeyOKLOGQDNUNTBIO-UHFFFAOYSA-N
XLogP4.44
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzothiophen-7-yl-(2-chloro-6-methoxyphenyl)methanol
CID 104817073
1-(1-benzothiophen-7-yl)-2-(tert-butylamino)ethanol
CID 81146470
(2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 92950933
1-benzothiophen-7-yl-(3,4-dimethoxyphenyl)methanol
CID 81131841
1-(1-benzothiophen-7-yl)-2-(cyclopropylamino)ethanol
CID 81146469
1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630589
1-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanol;hydrochloride
CID 21406688
6,7-dimethoxy-1-benzothiophene
CID 23321121
1-(1-benzothiophen-7-yl)-1-(2-methoxy-5-methylphenyl)-N-methylmethanamine
CID 105021845
1-(2-chloro-3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethanol
CID 63895522
N-[2-(7-methoxy-1-benzothiophen-3-yl)ethyl]-2-methylpropan-1-amine
CID 81048737
1-(1-benzothiophen-7-yl)-3-(4-methylphenyl)propan-1-ol
CID 105119163

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol?
The IUPAC name of 1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol (CID 70076398) is 1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol is COc1ccc(CCNCC(O)c2cccc3ccsc23)c(Cl)c1OC.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol?
The InChIKey is OKLOGQDNUNTBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-24-17-7-6-13(18(21)19(17)25-2)8-10-22-12-16(23)15-5-3-4-14-9-11-26-20(14)15/h3-7,9,11,16,22-23H,8,10,12H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol?
1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol has a molecular weight of 391.92 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-yl)-2-[2-(2-chloro-3,4-dimethoxyphenyl)ethylamino]ethanol is sourced from PubChem (CID 70076398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).