2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 782777
• Molecular Formular: C17H22N4O2S2
• Molecular Mass: 378.51218
• Monoisotopic Mass: 378.11841796
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)[C@H](Cc1ncsc1)N
• Canonical SMILES: CCNC(=O)c1c(NC(=O)[C@H](Cc2cscn2)N)sc2c1CCCC2
• InChI: InChI=1S/C17H22N4O2S2/c1-2-19-16(23)14-11-5-3-4-6-13(11)25-17(14)21-15(22)12(18)7-10-8-24-9-20-10/h8-9,12H,2-7,18H2,1H3,(H,19,23)(H,21,22)/t12-/m0/s1
• InChIKey: RHTQJDZAWUFCNE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-{[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino}-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.144134
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6234034
• LogD (pH = 7.4): 2.2981036
• Log P: 2.812789
• Molar Refractivity: 100.4339 cm^3
• Polarizability: 37.683857 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.6
• LOG S: -3.33
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6