5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C19H14N2O4S2
PTK: 398.455
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
398.455
Monoisotopic mass
398.039498326
InChI
InChI=1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)
InChI Key
InChIKey=RYXAHMSZLLIPRO-UHFFFAOYSA-N
IUPAC Name
5-(4-cyanophenyl)-3-[(2-methylbenzene)sulfonamido]thiophene-2-carboxylic acid
Traditional IUPAC Name
5-(4-cyanophenyl)-3-(2-methylbenzenesulfonamido)thiophene-2-carboxylic acid
SMILES
CC1=CC=CC=C1S(=O)(=O)NC1=C(SC(=C1)C1=CC=C(C=C1)C#N)C(O)=O
Độ hòa tan
4.06e-03 g/l
logP
4.04
logS
-5
pKa (strongest acidic)
3.82
pKa (Strongest Basic)
-9
PSA
107.26 Å2
Refractivity
102.72 m3·mol-1
Polarizability
40.53 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-1
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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