2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE
Thuốc Gốc
Small Molecule
CTHH: C19H20ClN3O3S2
PTK: 437.963
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
437.963
Monoisotopic mass
437.063460608
InChI
InChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)
InChI Key
InChIKey=MZCDQILVXXIMEV-UHFFFAOYSA-N
IUPAC Name
2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(diethylsulfamoyl)benzamide
Traditional IUPAC Name
2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(diethylsulfamoyl)benzamide
SMILES
CCN(CC)S(=O)(=O)C1=CC=C(Cl)C(=C1)C(=O)NC1=C(C#N)C2=C(CCC2)S1
Độ hòa tan
5.87e-03 g/l
logP
4.38
logS
-4.9
pKa (strongest acidic)
7.71
pKa (Strongest Basic)
-4.8
PSA
90.27 Å2
Refractivity
112.65 m3·mol-1
Polarizability
43.27 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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