2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol

C19H28BNO4S — CID 23656083

IUPAC2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol
SMILESCC1(C)OB(c2cc3cc(CN(CCO)CCO)ccc3s2)OC1(C)C
InChIInChI=1S/C19H28BNO4S/c1-18(2)19(3,4)25-20(24-18)17-12-15-11-14(5-6-16(15)26-17)13-21(7-9-22)8-10-23/h5-6,11-12,22-23H,7-10,13H2,1-4H3
InChIKeyJRIHTIHYONHXAH-UHFFFAOYSA-N
MW377.32 g/mol
LogP1.99
Rot. Bonds7

About 2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol

2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol (PubChem CID 23656083) has the molecular formula C19H28BNO4S and a molecular weight of 377.32 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol
PubChem CID23656083
Molecular FormulaC19H28BNO4S
Molecular Weight377.32 g/mol
Exact Mass377.18
IUPAC Name2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol
SMILESCC1(C)OB(c2cc3cc(CN(CCO)CCO)ccc3s2)OC1(C)C
InChIInChI=1S/C19H28BNO4S/c1-18(2)19(3,4)25-20(24-18)17-12-15-11-14(5-6-16(15)26-17)13-21(7-9-22)8-10-23/h5-6,11-12,22-23H,7-10,13H2,1-4H3
InChIKeyJRIHTIHYONHXAH-UHFFFAOYSA-N
XLogP1.99
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol (CID 23656083) is 2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol is CC1(C)OB(c2cc3cc(CN(CCO)CCO)ccc3s2)OC1(C)C.
What is the InChIKey of 2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol?
The InChIKey is JRIHTIHYONHXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BNO4S/c1-18(2)19(3,4)25-20(24-18)17-12-15-11-14(5-6-16(15)26-17)13-21(7-9-22)8-10-23/h5-6,11-12,22-23H,7-10,13H2,1-4H3.
What are the key properties of 2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol?
2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol has a molecular weight of 377.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol is sourced from PubChem (CID 23656083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).