3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol

C22H23NO2S — CID 50962193

IUPAC3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCCC3(C=Cc4ccccc4O3)CC2)c1
InChIInChI=1S/C22H23NO2S/c24-14-3-5-18-15-20(26-17-18)16-23-12-4-9-22(11-13-23)10-8-19-6-1-2-7-21(19)25-22/h1-2,6-8,10,15,17,24H,4,9,11-14,16H2
InChIKeyBIEWXULVHWHNMY-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.92
Rot. Bonds2

About 3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol

3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 50962193) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
PubChem CID50962193
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCCC3(C=Cc4ccccc4O3)CC2)c1
InChIInChI=1S/C22H23NO2S/c24-14-3-5-18-15-20(26-17-18)16-23-12-4-9-22(11-13-23)10-8-19-6-1-2-7-21(19)25-22/h1-2,6-8,10,15,17,24H,4,9,11-14,16H2
InChIKeyBIEWXULVHWHNMY-UHFFFAOYSA-N
XLogP3.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol 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 3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol (CID 50962193) is 3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CN2CCCC3(C=Cc4ccccc4O3)CC2)c1.
What is the InChIKey of 3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is BIEWXULVHWHNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c24-14-3-5-18-15-20(26-17-18)16-23-12-4-9-22(11-13-23)10-8-19-6-1-2-7-21(19)25-22/h1-2,6-8,10,15,17,24H,4,9,11-14,16H2.
What are the key properties of 3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 365.50 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 50962193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).