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4-(3-methylphenyl)-5-[(2-oxo-2-phenylethyl)sulfanyl]-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-3-one

4-(3-methylphenyl)-5-[(2-oxo-2-phenylethyl)sulfanyl]-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-3-one

Formula: C25H22N2O2S2

SMILES: CC1=CC=CC(=C1)N1C(SCC(=O)C2=CC=CC=C2)=NC2=C(C3=C(CCCC3)S2)C1=O

IUPAC: 4-(3-methylphenyl)-5-[(2-oxo-2-phenylethyl)sulfanyl]-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-3-one

InChI: InChI=1S/C25H22N2O2S2/c1-16-8-7-11-18(14-16)27-24(29)22-19-12-5-6-13-21(19)31-23(22)26-25(27)30-15-20(28)17-9-3-2-4-10-17/h2-4,7-11,14H,5-6,12-13,15H2,1H3

Composition: C (67.24%), H (4.97%), N (6.27%), O (7.17%), S (14.36%)

Molar Mass: 446.58

Atom Count: 53

Heavy Atom Count: 31

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 446.112270304
Formal Charge 0
FSP3 0.24
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey MIDRNLMSTAPBTH-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 128.76
Topological Polar Surface Area 49.74
Polarizability 48.1
Ring Count 5
Rotatable Bond Count 5

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C25H22N2O2S2 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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