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4-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}phenyl 4-chlorobenzoate

4-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}phenyl 4-chlorobenzoate

Formula: C24H21ClN2O3S

SMILES: CC1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC=C(OC(=O)C2=CC=C(Cl)C=C2)C=C1

IUPAC: 4-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}phenyl 4-chlorobenzoate

InChI: InChI=1/C24H21ClN2O3S/c1-13-2-11-18-19(12-13)31-23-20(18)22(28)26-21(27-23)14-5-9-17(10-6-14)30-24(29)15-3-7-16(25)8-4-15/h3-10,13,21,27H,2,11-12H2,1H3,(H,26,28)

Composition: C (63.64%), H (4.67%), Cl (7.83%), N (6.18%), O (10.60%), S (7.08%)

Molar Mass: 452.95

Atom Count: 52

Heavy Atom Count: 31

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 2
Exact Mass 452.0961414
Formal Charge 0
FSP3 0.25
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey YGBUCHWYAUBILH-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 122.45
Topological Polar Surface Area 67.43
Polarizability 46.03
Ring Count 5
Rotatable Bond Count 4

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C24H21ClN2O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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