Home Carboxys 3-[(pyrimidin-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

3-[(pyrimidin-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

CAS No.:
1039812-24-2
Catalog Number:
AG019Y3P
Molecular Formula:
C14H10N2O3S
Molecular Weight:
286.3058
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Product Description
Catalog Number:
AG019Y3P
Chemical Name:
3-[(pyrimidin-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
CAS Number:
1039812-24-2
Molecular Formula:
C14H10N2O3S
Molecular Weight:
286.3058
MDL Number:
MFCD13358734
IUPAC Name:
3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
InChI:
InChI=1S/C14H10N2O3S/c17-13(18)12-10(8-20-14-15-6-3-7-16-14)9-4-1-2-5-11(9)19-12/h1-7H,8H2,(H,17,18)
InChI Key:
NMGFPGCHTBZHGX-UHFFFAOYSA-N
SMILES:
OC(=O)c1oc2c(c1CSc1ncccn1)cccc2
Properties
Complexity:
349  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.041g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
286.305g/mol
Monoisotopic Mass:
286.041g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Properties