2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one

C20H19N5OS — CID 144898163

IUPAC2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(SN)cc3)ccc21
InChIInChI=1S/C20H19N5OS/c1-24-16-6-4-3-5-15(16)20(26)25(2)17-11-12-18(23-19(17)24)22-13-7-9-14(27-21)10-8-13/h3-12H,21H2,1-2H3,(H,22,23)
InChIKeyMVVLLAAQCMKQRH-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.15
Rot. Bonds3

About 2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one

2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 144898163) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID144898163
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(SN)cc3)ccc21
InChIInChI=1S/C20H19N5OS/c1-24-16-6-4-3-5-15(16)20(26)25(2)17-11-12-18(23-19(17)24)22-13-7-9-14(27-21)10-8-13/h3-12H,21H2,1-2H3,(H,22,23)
InChIKeyMVVLLAAQCMKQRH-UHFFFAOYSA-N
XLogP4.15
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-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 2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one (CID 144898163) is 2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(SN)cc3)ccc21.
What is the InChIKey of 2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is MVVLLAAQCMKQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-24-16-6-4-3-5-15(16)20(26)25(2)17-11-12-18(23-19(17)24)22-13-7-9-14(27-21)10-8-13/h3-12H,21H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one?
2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 377.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 144898163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).