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76981-79-8 | ETHYL 6-METHYL-2-[[(E)-3-PHENYLPROP-2-ENOYL]AMINO]-4,5,6,7-TETRAHYDROBENZOTHIOPHENE-3-CARBOXYLATE
CAS No: 76981-79-8 Catalog No: AG0057A0 MDL No:
Product Description
Catalog Number:
AG0057A0
Chemical Name:
ETHYL 6-METHYL-2-[[(E)-3-PHENYLPROP-2-ENOYL]AMINO]-4,5,6,7-TETRAHYDROBENZOTHIOPHENE-3-CARBOXYLATE
CAS Number:
76981-79-8
Molecular Formula:
C21H23NO3S
Molecular Weight:
369.4772
IUPAC Name:
ethyl 6-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
InChI:
InChI=1S/C21H23NO3S/c1-3-25-21(24)19-16-11-9-14(2)13-17(16)26-20(19)22-18(23)12-10-15-7-5-4-6-8-15/h4-8,10,12,14H,3,9,11,13H2,1-2H3,(H,22,23)/b12-10+
InChI Key:
XAKPQEHSKQQWKB-ZRDIBKRKSA-N
SMILES:
CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc2c1CCC(C2)C
Properties
Complexity:
529
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
369.14g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
369.479g/mol
Monoisotopic Mass:
369.14g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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