2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine

C18H21N3S — CID 139314589

IUPAC2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine
SMILESCc1cc2c(s1)=Nc1ccccc1CC=2N1CCN(C)CC1
InChIInChI=1S/C18H21N3S/c1-13-11-15-17(21-9-7-20(2)8-10-21)12-14-5-3-4-6-16(14)19-18(15)22-13/h3-6,11H,7-10,12H2,1-2H3
InChIKeyYGTMXCTXQXEYIO-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.92
Rot. Bonds1

About 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine

2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine (PubChem CID 139314589) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine.

Molecular Properties

Compound Name2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine
PubChem CID139314589
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine
SMILESCc1cc2c(s1)=Nc1ccccc1CC=2N1CCN(C)CC1
InChIInChI=1S/C18H21N3S/c1-13-11-15-17(21-9-7-20(2)8-10-21)12-14-5-3-4-6-16(14)19-18(15)22-13/h3-6,11H,7-10,12H2,1-2H3
InChIKeyYGTMXCTXQXEYIO-UHFFFAOYSA-N
XLogP1.92
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine 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-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine?
The IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine (CID 139314589) is 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine.
What is the SMILES notation for 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine?
The canonical SMILES for 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine is Cc1cc2c(s1)=Nc1ccccc1CC=2N1CCN(C)CC1.
What is the InChIKey of 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine?
The InChIKey is YGTMXCTXQXEYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-13-11-15-17(21-9-7-20(2)8-10-21)12-14-5-3-4-6-16(14)19-18(15)22-13/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine?
2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine has a molecular weight of 311.45 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine is sourced from PubChem (CID 139314589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).