1-amino-6H,7H,8H,9H-thieno[2,3-c]isoquinoline-2-carboxamide

• ChemBase ID: 312124
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: c1(c(c2c(s1)ncc1c2CCCC1)N)C(=O)N
• Canonical SMILES: NC(=O)c1sc2c(c1N)c1CCCCc1cn2
• InChI: InChI=1S/C12H13N3OS/c13-9-8-7-4-2-1-3-6(7)5-15-12(8)17-10(9)11(14)16/h5H,1-4,13H2,(H2,14,16)
• InChIKey: RGOMRMKWFDTOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-6H,7H,8H,9H-thieno[2,3-c]isoquinoline-2-carboxamide
• IUPAC Traditional name: 1-amino-6H,7H,8H,9H-thieno[2,3-c]isoquinoline-2-carboxamide
• Synonyms: 1-amino-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide

Database IDs

• CAS Number: 155412-95-6
• MDL Number: MFCD06634809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2554488
• LogD (pH = 7.4): 2.255468
• Log P: 2.2554681
• Molar Refractivity: 68.2389 cm^3
• Polarizability: 25.40196 Å^3
• Polar Surface Area: 82.0 Å^2