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14-(4-methoxyphenyl)-9-propanoyl-10-(thiophen-2-yl)-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

14-(4-methoxyphenyl)-9-propanoyl-10-(thiophen-2-yl)-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

Formula: C27H26N2O3S

SMILES: CCC(=O)N1C(C2=CC=CS2)C2=C(CC(CC2=O)C2=CC=C(OC)C=C2)NC2=CC=CC=C12

IUPAC: 14-(4-methoxyphenyl)-9-propanoyl-10-(thiophen-2-yl)-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

InChI: InChI=1/C27H26N2O3S/c1-3-25(31)29-22-8-5-4-7-20(22)28-21-15-18(17-10-12-19(32-2)13-11-17)16-23(30)26(21)27(29)24-9-6-14-33-24/h4-14,18,27-28H,3,15-16H2,1-2H3

Composition: C (70.72%), H (5.72%), N (6.11%), O (10.47%), S (6.99%)

Molar Mass: 458.58

Atom Count: 59

Heavy Atom Count: 33

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 2
Exact Mass 458.166413879
Formal Charge 0
FSP3 0.26
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey LXJJASRGEPERHA-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 132.13
Topological Polar Surface Area 58.64
Polarizability 49.8
Ring Count 5
Rotatable Bond Count 4

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C27H26N2O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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