2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol

C19H19BrClNOS — CID 139692015

IUPAC2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol
SMILESCC(Cc1csc2cc(Br)ccc12)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C19H19BrClNOS/c1-12(22-10-18(23)13-3-2-4-16(21)8-13)7-14-11-24-19-9-15(20)5-6-17(14)19/h2-6,8-9,11-12,18,22-23H,7,10H2,1H3
InChIKeyMXURYVXHHASQRD-UHFFFAOYSA-N
MW424.79 g/mol
LogP5.57
Rot. Bonds6

About 2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol

2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol (PubChem CID 139692015) has the molecular formula C19H19BrClNOS and a molecular weight of 424.79 g/mol. Its IUPAC name is 2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol.

Molecular Properties

Compound Name2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol
PubChem CID139692015
Molecular FormulaC19H19BrClNOS
Molecular Weight424.79 g/mol
Exact Mass423.01
IUPAC Name2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol
SMILESCC(Cc1csc2cc(Br)ccc12)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C19H19BrClNOS/c1-12(22-10-18(23)13-3-2-4-16(21)8-13)7-14-11-24-19-9-15(20)5-6-17(14)19/h2-6,8-9,11-12,18,22-23H,7,10H2,1H3
InChIKeyMXURYVXHHASQRD-UHFFFAOYSA-N
XLogP5.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.79
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(6-bromo-1H-indol-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol
CID 11189002
1-(3-chlorophenyl)-2-[2-(6-methyl-1-benzothiophen-3-yl)ethylamino]ethanol
CID 139692021
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
1-(3-chlorophenyl)-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethanol
CID 11324939
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid
CID 69457737
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
6-bromo-3-(2,2-dichloroethyl)-1-benzothiophene
CID 70540703
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071
N-[(6-bromo-1-benzothiophen-3-yl)methyl]propan-2-amine
CID 117178182
methyl 2-[[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-6-yl]oxy]acetate
CID 11362991

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol?
The IUPAC name of 2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol (CID 139692015) is 2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol.
What is the SMILES notation for 2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol?
The canonical SMILES for 2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol is CC(Cc1csc2cc(Br)ccc12)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol?
The InChIKey is MXURYVXHHASQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNOS/c1-12(22-10-18(23)13-3-2-4-16(21)8-13)7-14-11-24-19-9-15(20)5-6-17(14)19/h2-6,8-9,11-12,18,22-23H,7,10H2,1H3.
What are the key properties of 2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol?
2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol has a molecular weight of 424.79 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-bromo-1-benzothiophen-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol is sourced from PubChem (CID 139692015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).