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1190971-27-7 | Thieno[3,2-c]pyridine-2,5(4H)-dicarboxylic acid, 6,7-dihydro-, 2-ethyl 5-(phenylmethyl) ester
CAS No: 1190971-27-7 Catalog No: AG000I5K MDL No:
Product Description
Catalog Number:
AG000I5K
Chemical Name:
Thieno[3,2-c]pyridine-2,5(4H)-dicarboxylic acid, 6,7-dihydro-, 2-ethyl 5-(phenylmethyl) ester
CAS Number:
1190971-27-7
Molecular Formula:
C18H19NO4S
Molecular Weight:
345.4128
IUPAC Name:
5-O-benzyl 2-O-ethyl 6,7-dihydro-4H-thieno[3,2-c]pyridine-2,5-dicarboxylate
InChI:
InChI=1S/C18H19NO4S/c1-2-22-17(20)16-10-14-11-19(9-8-15(14)24-16)18(21)23-12-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3
InChI Key:
OCIURHWHZIUVOO-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1sc2c(c1)CN(CC2)C(=O)OCc1ccccc1
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.103g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
345.413g/mol
Monoisotopic Mass:
345.103g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
84.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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