2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol

C15H21NOS — CID 81147025

IUPAC2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol
SMILESCC(C)NCCC(C)(O)c1cccc2ccsc12
InChIInChI=1S/C15H21NOS/c1-11(2)16-9-8-15(3,17)13-6-4-5-12-7-10-18-14(12)13/h4-7,10-11,16-17H,8-9H2,1-3H3
InChIKeyXJZPUVKREJKXBA-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.50
Rot. Bonds5

About 2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol

2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol (PubChem CID 81147025) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol.

Molecular Properties

Compound Name2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol
PubChem CID81147025
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol
SMILESCC(C)NCCC(C)(O)c1cccc2ccsc12
InChIInChI=1S/C15H21NOS/c1-11(2)16-9-8-15(3,17)13-6-4-5-12-7-10-18-14(12)13/h4-7,10-11,16-17H,8-9H2,1-3H3
InChIKeyXJZPUVKREJKXBA-UHFFFAOYSA-N
XLogP3.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol 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

Benzo(b)thiophene-3-methanol, alpha-(pyrrolidinomethyl)-, hydrochloride
CID 23800
1-(1-Benzothiophen-3-yl)-2-(piperidin-1-yl)ethan-1-ol--hydrogen chloride (1/1)
CID 23864
2-Thiophenemethanol, alpha-(2-(dimethylamino)ethyl)-alpha-phenyl-, hydrochloride
CID 3039255
3-(Dimethylamino)-1-phenyl-1-thiophen-2-ylpropan-1-ol
CID 3039256
4-(6-Fluoro-1-benzothiophen-7-yl)-3,3-dimethylpiperidin-4-ol
CID 17929517
2-Methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol
CID 21866062
(2R,4S)-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol
CID 69556556
(2R,4R)-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol
CID 69556559
4-(6-Fluoro-1-benzothiophen-7-yl)-1,2-dimethylpiperidin-4-ol
CID 70108755
1-(5-Fluoro-1-benzothiophen-3-yl)-3-(propylamino)propan-1-ol
CID 141110771
2-(2,3-Dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol
CID 168763857
2-(2,3-Dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol
CID 168763858

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol?
The IUPAC name of 2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol (CID 81147025) is 2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol.
What is the SMILES notation for 2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol?
The canonical SMILES for 2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol is CC(C)NCCC(C)(O)c1cccc2ccsc12.
What is the InChIKey of 2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol?
The InChIKey is XJZPUVKREJKXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-11(2)16-9-8-15(3,17)13-6-4-5-12-7-10-18-14(12)13/h4-7,10-11,16-17H,8-9H2,1-3H3.
What are the key properties of 2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol?
2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol has a molecular weight of 263.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-7-yl)-4-(propan-2-ylamino)butan-2-ol is sourced from PubChem (CID 81147025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).