9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one

C21H18ClN3OS — CID 122192947

IUPAC9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one
SMILESCN1CCN(c2nc3ccccc3c3c(=O)c4ccc(Cl)cc4sc23)CC1
InChIInChI=1S/C21H18ClN3OS/c1-24-8-10-25(11-9-24)21-20-18(14-4-2-3-5-16(14)23-21)19(26)15-7-6-13(22)12-17(15)27-20/h2-7,12H,8-11H2,1H3
InChIKeyXCBMJNJIBGEJFC-UHFFFAOYSA-N
MW395.92 g/mol
LogP4.37
Rot. Bonds1

About 9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one

9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one (PubChem CID 122192947) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one.

Molecular Properties

Compound Name9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one
PubChem CID122192947
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one
SMILESCN1CCN(c2nc3ccccc3c3c(=O)c4ccc(Cl)cc4sc23)CC1
InChIInChI=1S/C21H18ClN3OS/c1-24-8-10-25(11-9-24)21-20-18(14-4-2-3-5-16(14)23-21)19(26)15-7-6-13(22)12-17(15)27-20/h2-7,12H,8-11H2,1H3
InChIKeyXCBMJNJIBGEJFC-UHFFFAOYSA-N
XLogP4.37
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one 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 9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one?
The IUPAC name of 9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one (CID 122192947) is 9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one.
What is the SMILES notation for 9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one?
The canonical SMILES for 9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one is CN1CCN(c2nc3ccccc3c3c(=O)c4ccc(Cl)cc4sc23)CC1.
What is the InChIKey of 9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one?
The InChIKey is XCBMJNJIBGEJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-24-8-10-25(11-9-24)21-20-18(14-4-2-3-5-16(14)23-21)19(26)15-7-6-13(22)12-17(15)27-20/h2-7,12H,8-11H2,1H3.
What are the key properties of 9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one?
9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one has a molecular weight of 395.92 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-(4-methylpiperazin-1-yl)thiochromeno[2,3-c]quinolin-12-one is sourced from PubChem (CID 122192947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).