5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine

C21H24N4O2S — CID 2951408

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILESCCCN1CCN(c2ncnc3scc(C4COc5ccccc5O4)c23)CC1
InChIInChI=1S/C21H24N4O2S/c1-2-7-24-8-10-25(11-9-24)20-19-15(13-28-21(19)23-14-22-20)18-12-26-16-5-3-4-6-17(16)27-18/h3-6,13-14,18H,2,7-12H2,1H3
InChIKeyUMGOIUGWGIDDRY-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.74
Rot. Bonds4

About 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine (PubChem CID 2951408) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine
PubChem CID2951408
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILESCCCN1CCN(c2ncnc3scc(C4COc5ccccc5O4)c23)CC1
InChIInChI=1S/C21H24N4O2S/c1-2-7-24-8-10-25(11-9-24)20-19-15(13-28-21(19)23-14-22-20)18-12-26-16-5-3-4-6-17(16)27-18/h3-6,13-14,18H,2,7-12H2,1H3
InChIKeyUMGOIUGWGIDDRY-UHFFFAOYSA-N
XLogP3.74
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine 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 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine (CID 2951408) is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine is CCCN1CCN(c2ncnc3scc(C4COc5ccccc5O4)c23)CC1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The InChIKey is UMGOIUGWGIDDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-7-24-8-10-25(11-9-24)20-19-15(13-28-21(19)23-14-22-20)18-12-26-16-5-3-4-6-17(16)27-18/h3-6,13-14,18H,2,7-12H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine has a molecular weight of 396.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2951408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).