3-(1-benzothiophen-3-ylamino)propane-1,2-diol

C11H13NO2S — CID 115121939

IUPAC3-(1-benzothiophen-3-ylamino)propane-1,2-diol
SMILESOCC(O)CNc1csc2ccccc12
InChIInChI=1S/C11H13NO2S/c13-6-8(14)5-12-10-7-15-11-4-2-1-3-9(10)11/h1-4,7-8,12-14H,5-6H2
InChIKeyQPUFIZGDEIJFFP-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.67
Rot. Bonds4

About 3-(1-benzothiophen-3-ylamino)propane-1,2-diol

3-(1-benzothiophen-3-ylamino)propane-1,2-diol (PubChem CID 115121939) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylamino)propane-1,2-diol.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylamino)propane-1,2-diol
PubChem CID115121939
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-(1-benzothiophen-3-ylamino)propane-1,2-diol
SMILESOCC(O)CNc1csc2ccccc12
InChIInChI=1S/C11H13NO2S/c13-6-8(14)5-12-10-7-15-11-4-2-1-3-9(10)11/h1-4,7-8,12-14H,5-6H2
InChIKeyQPUFIZGDEIJFFP-UHFFFAOYSA-N
XLogP1.67
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(1-benzothiophen-3-ylamino)propane-1,2-diol 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

5-(1-benzothiophen-3-ylamino)-4-hydroxypentanoic acid
CID 115122593
3-(naphthalen-1-ylamino)propane-1,2-diol
CID 3017963
N-(bromomethyl)-1-benzothiophen-3-amine
CID 115261633
N'-(1-benzothiophen-3-yl)-2-ethylpropane-1,3-diamine
CID 115251280
2-(1-benzothiophen-3-ylamino)-3-methylbutan-1-ol
CID 115137355
[3-[(1-benzothiophen-3-ylamino)methyl]oxetan-3-yl]methanol
CID 115248843
3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163961
N-[(E)-3-chloroprop-2-enyl]-1-benzothiophen-3-amine
CID 131233393
3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol
CID 18432930
4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid
CID 115220236
3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol
CID 168595032
3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol
CID 168596269

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylamino)propane-1,2-diol?
The IUPAC name of 3-(1-benzothiophen-3-ylamino)propane-1,2-diol (CID 115121939) is 3-(1-benzothiophen-3-ylamino)propane-1,2-diol.
What is the SMILES notation for 3-(1-benzothiophen-3-ylamino)propane-1,2-diol?
The canonical SMILES for 3-(1-benzothiophen-3-ylamino)propane-1,2-diol is OCC(O)CNc1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-ylamino)propane-1,2-diol?
The InChIKey is QPUFIZGDEIJFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c13-6-8(14)5-12-10-7-15-11-4-2-1-3-9(10)11/h1-4,7-8,12-14H,5-6H2.
What are the key properties of 3-(1-benzothiophen-3-ylamino)propane-1,2-diol?
3-(1-benzothiophen-3-ylamino)propane-1,2-diol has a molecular weight of 223.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylamino)propane-1,2-diol is sourced from PubChem (CID 115121939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).