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

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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).