2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C16H12ClN3O2S
PTK: 345.803
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
345.803
Monoisotopic mass
345.03387504
InChI
InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1
InChI Key
InChIKey=LJAHIGGEXIWVJG-LLVKDONJSA-N
IUPAC Name
2-chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
Traditional IUPAC Name
2-chloro-N-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILES
[H][C@]1(CC2=C(NC1=O)C=CC=C2)NC(=O)C1=CC2=C(N1)SC(Cl)=C2
Độ hòa tan
5.60e-03 g/l
logP
3.14
logS
-4.8
pKa (strongest acidic)
9.29
pKa (Strongest Basic)
-2
PSA
73.99 Å2
Refractivity
88.41 m3·mol-1
Polarizability
35.1 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
2
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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