2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-{2-methyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl}acetamide

• ChemBase ID: 227651
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: c1(c2c(nn1C)CSC2)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(Nc1n(C)nc2c1CSC2)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H17N5O3S/c1-22-15(10-7-26-8-13(10)21-22)20-14(23)6-12-17(25)18-11-5-3-2-4-9(11)16(24)19-12/h2-5,12H,6-8H2,1H3,(H,18,25)(H,19,24)(H,20,23)/t12-/m0/s1
• InChIKey: LODGUILMWLDZHG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-{2-methyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl}acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-{2-methyl-4H,6H-thieno[3,4-c]pyrazol-3-yl}acetamide

Database IDs

• PubChem SID: 164283561
• PubChem CID: 71754776

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.989897
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.90738213
• LogD (pH = 7.4): 0.9073902
• Log P: 0.907401
• Molar Refractivity: 110.9758 cm^3
• Polarizability: 36.45589 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds