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

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

Formula: C18H15Cl2N3O2S2

SMILES: ClC1=CC=C(NC(=O)CSC2=NC(=O)C3=C(N2)SC2=C3CCCC2)C(Cl)=C1

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

InChI: InChI=1S/C18H15Cl2N3O2S2/c19-9-5-6-12(11(20)7-9)21-14(24)8-26-18-22-16(25)15-10-3-1-2-4-13(10)27-17(15)23-18/h5-7H,1-4,8H2,(H,21,24)(H,22,23,25)

Composition: C (49.10%), H (3.43%), Cl (16.10%), N (9.54%), O (7.27%), S (14.56%)

Molar Mass: 440.36

Atom Count: 42

Heavy Atom Count: 27

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 438.9982745
Formal Charge 0
FSP3 0.28
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey OZVLLYYMPXQLSH-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 112.68
Topological Polar Surface Area 70.56
Polarizability 41.77
Ring Count 4
Rotatable Bond Count 4

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C18H15Cl2N3O2S2 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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