(S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THI
Thuốc Gốc
Small Molecule
CTHH: C20H19ClN4O4S
PTK: 446.907
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
446.907
Monoisotopic mass
446.081553513
InChI
InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1
InChI Key
InChIKey=VUKPNWLGSLOHIF-AWEZNQCLSA-N
IUPAC Name
2-chloro-N-[(3S)-1-{[(2-hydroxyethyl)carbamoyl]methyl}-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
Traditional IUPAC Name
2-chloro-N-[(3S)-1-{[(2-hydroxyethyl)carbamoyl]methyl}-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILES
[H][C@@]1(CC2=C(C=CC=C2)N(CC(=O)NCCO)C1=O)NC(=O)C1=CC2=C(N1)SC(Cl)=C2
Độ hòa tan
7.12e-03 g/l
logP
1.2
logS
-4.8
pKa (strongest acidic)
9.29
pKa (Strongest Basic)
-2
PSA
114.53 Å2
Refractivity
110.62 m3·mol-1
Polarizability
45.47 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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