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306936-40-3 | 3-Furancarboxylic acid, 2,5-dimethyl-4-[[(2-thienylmethyl)amino]sulfonyl]-
CAS No: 306936-40-3 Catalog No: AG0030XQ MDL No:MFCD02180782
Product Description
Catalog Number:
AG0030XQ
Chemical Name:
3-Furancarboxylic acid, 2,5-dimethyl-4-[[(2-thienylmethyl)amino]sulfonyl]-
CAS Number:
306936-40-3
Molecular Formula:
C12H13NO5S2
Molecular Weight:
315.3653
MDL Number:
MFCD02180782
IUPAC Name:
2,5-dimethyl-4-(thiophen-2-ylsulfamoyl)furan-3-carboxylic acid
InChI:
InChI=1S/C11H11NO5S2/c1-6-9(11(13)14)10(7(2)17-6)19(15,16)12-8-4-3-5-18-8/h3-5,12H,1-2H3,(H,13,14)
InChI Key:
BSKLZAJYYTUMBV-UHFFFAOYSA-N
SMILES:
Cc1oc(c(c1S(=O)(=O)NCc1cccs1)C(=O)O)C
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.008g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
301.331g/mol
Monoisotopic Mass:
301.008g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Decoys for docking. | Journal of medicinal chemistry 20050602 |
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