2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol

C13H19NO2S — CID 75428430

IUPAC2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol
SMILESOCC(CO)NC1CCCSc2ccccc21
InChIInChI=1S/C13H19NO2S/c15-8-10(9-16)14-12-5-3-7-17-13-6-2-1-4-11(12)13/h1-2,4,6,10,12,14-16H,3,5,7-9H2
InChIKeyBEDBQOJUHIBEME-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.56
Rot. Bonds4

About 2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol

2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol (PubChem CID 75428430) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol
PubChem CID75428430
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol
SMILESOCC(CO)NC1CCCSc2ccccc21
InChIInChI=1S/C13H19NO2S/c15-8-10(9-16)14-12-5-3-7-17-13-6-2-1-4-11(12)13/h1-2,4,6,10,12,14-16H,3,5,7-9H2
InChIKeyBEDBQOJUHIBEME-UHFFFAOYSA-N
XLogP1.56
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol?
The IUPAC name of 2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol (CID 75428430) is 2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol.
What is the SMILES notation for 2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol?
The canonical SMILES for 2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol is OCC(CO)NC1CCCSc2ccccc21.
What is the InChIKey of 2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol?
The InChIKey is BEDBQOJUHIBEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c15-8-10(9-16)14-12-5-3-7-17-13-6-2-1-4-11(12)13/h1-2,4,6,10,12,14-16H,3,5,7-9H2.
What are the key properties of 2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol?
2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol has a molecular weight of 253.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol is sourced from PubChem (CID 75428430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).