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Home> Hot Product Listed F   > F3398-1476
6754-16-1 structure

F3398-1476

CAS No.:6754-16-1
Molecular Weight:484.71042
Molecular Formula:C21H24CLN5O2S2 (isomer)
Names and Identifiers
Synonyms

AKOS005724196 BG01441693 c26h26n2o3s HTS011666 MCULE-6197838656 MOLPORT-009-706-808 n-(3,4-dimethoxyphenethyl)-3-(1h-pyrrol-1-yl)-4-(p-tolyl)thiophene-2-carboxamide n-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)-3-(1h-pyrrol-1-yl)thiophene-2-carboxamide n-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)-3-(pyrrol-1-yl)thiophene-2-carboxamide STL096506 ZINC38486830

Inchi
InChI=1/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24?,25+,26+,29-,30-,31+/m1/s1
Canonical Smiles
CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O
Isomers Smiles
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@
H](C4(C)C)O)C)C)C)O)C(=O)O
Properties
Refractive Index
1.56
Computational chemical data
  • Molecular Weight:484.71042g/mol
  • Molecular Formula:C21H24CLN5O2S2
  • Exact Mass:484.35526
  • Monoisotopic Mass:484.35526
  • Complexity:957
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:77.8
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
 
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