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131436-78-7 | 1H-Pyrrole-3-carboxylic acid, 2,5-dihydro-4-hydroxy-5-oxo-1-(2-thienylmethyl)-, ethyl ester
CAS No: 131436-78-7 Catalog No: AG000W6O MDL No:MFCD03791192
Product Description
Catalog Number:
AG000W6O
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 2,5-dihydro-4-hydroxy-5-oxo-1-(2-thienylmethyl)-, ethyl ester
CAS Number:
131436-78-7
Molecular Formula:
C12H13NO4S
Molecular Weight:
267.3009
MDL Number:
MFCD03791192
IUPAC Name:
ethyl 4-hydroxy-5-oxo-1-(thiophen-2-ylmethyl)-2H-pyrrole-3-carboxylate
InChI:
InChI=1S/C12H13NO4S/c1-2-17-12(16)9-7-13(11(15)10(9)14)6-8-4-3-5-18-8/h3-5,14H,2,6-7H2,1H3
InChI Key:
LCDLJTYTVMVKMU-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1=C(O)C(=O)N(C1)Cc1cccs1
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.057g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
267.299g/mol
Monoisotopic Mass:
267.057g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
95.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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