1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol

C24H27NO2S — CID 57047091

IUPAC1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol
SMILESCC#Cc1ccccc1OCC(O)CNC(C)(C)Cc1csc2ccccc12
InChIInChI=1S/C24H27NO2S/c1-4-9-18-10-5-7-12-22(18)27-16-20(26)15-25-24(2,3)14-19-17-28-23-13-8-6-11-21(19)23/h5-8,10-13,17,20,25-26H,14-16H2,1-3H3
InChIKeyZQGAVCYRXBGBJH-UHFFFAOYSA-N
MW393.55 g/mol
LogP4.62
Rot. Bonds8

About 1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol

1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol (PubChem CID 57047091) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol
PubChem CID57047091
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol
SMILESCC#Cc1ccccc1OCC(O)CNC(C)(C)Cc1csc2ccccc12
InChIInChI=1S/C24H27NO2S/c1-4-9-18-10-5-7-12-22(18)27-16-20(26)15-25-24(2,3)14-19-17-28-23-13-8-6-11-21(19)23/h5-8,10-13,17,20,25-26H,14-16H2,1-3H3
InChIKeyZQGAVCYRXBGBJH-UHFFFAOYSA-N
XLogP4.62
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 20548413
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
CID 12619640
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
1-(2-methylphenoxy)-3-[(2-methyl-1-thiophen-2-ylpropan-2-yl)amino]propan-2-ol
CID 13096685
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 12619630
2-[2-hydroxy-3-[[1-(5-methoxy-1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile;hydrochloride
CID 12619658
(2R)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 59040452
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
CID 106190130
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-2-methylpropan-1-ol
CID 13104426
1-naphthalen-1-yloxy-3-(2,3,3-trimethylbutan-2-ylamino)propan-2-ol
CID 3076139
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol?
The IUPAC name of 1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol (CID 57047091) is 1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol is CC#Cc1ccccc1OCC(O)CNC(C)(C)Cc1csc2ccccc12.
What is the InChIKey of 1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol?
The InChIKey is ZQGAVCYRXBGBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-4-9-18-10-5-7-12-22(18)27-16-20(26)15-25-24(2,3)14-19-17-28-23-13-8-6-11-21(19)23/h5-8,10-13,17,20,25-26H,14-16H2,1-3H3.
What are the key properties of 1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol?
1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol has a molecular weight of 393.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol is sourced from PubChem (CID 57047091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).