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N-(3-chlorophenyl)-2-{[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetamide

N-(3-chlorophenyl)-2-{[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetamide

Formula: C25H22ClN3O3S2

SMILES: COC1=CC=C(C=C1)N1C(=O)C2=C(SC3=C2CCCC3)N=C1SCC(=O)NC1=CC=CC(Cl)=C1

IUPAC: N-(3-chlorophenyl)-2-{[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetamide

InChI: InChI=1S/C25H22ClN3O3S2/c1-32-18-11-9-17(10-12-18)29-24(31)22-19-7-2-3-8-20(19)34-23(22)28-25(29)33-14-21(30)27-16-6-4-5-15(26)13-16/h4-6,9-13H,2-3,7-8,14H2,1H3,(H,27,30)

Composition: C (58.64%), H (4.33%), Cl (6.92%), N (8.21%), O (9.37%), S (12.52%)

Molar Mass: 512.04

Atom Count: 56

Heavy Atom Count: 34

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 511.0791116
Formal Charge 0
FSP3 0.24
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey FKJXVNRYRHGJHW-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 139.45
Topological Polar Surface Area 71
Polarizability 51.9
Ring Count 5
Rotatable Bond Count 6

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C25H22ClN3O3S2 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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