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12-amino-4-(ethylamino)-10-(4-methylphenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile

12-amino-4-(ethylamino)-10-(4-methylphenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile

CAS: 674800-51-2

Formula: C19H17N5O2S

SMILES: CCNC1=NC2=C(S1)C1=C(C(C3=CC=C(C)C=C3)C(C#N)=C(N)O1)C(=O)N2

IUPAC: 12-amino-4-(ethylamino)-10-(4-methylphenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile

InChI: InChI=1/C19H17N5O2S/c1-3-22-19-24-17-15(27-19)14-13(18(25)23-17)12(11(8-20)16(21)26-14)10-6-4-9(2)5-7-10/h4-7,12H,3,21H2,1-2H3,(H2,22,23,24,25)

Composition: C (60.14%), H (4.52%), N (18.46%), O (8.43%), S (8.45%)

Molar Mass: 379.44

Atom Count: 44

Heavy Atom Count: 27

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 379.110295981
Formal Charge 0
FSP3 0.21
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 3
InChIKey SAMOSELYGDJNJZ-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 116.56
Topological Polar Surface Area 113.06
Polarizability 38.14
Ring Count 4
Rotatable Bond Count 3

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Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 674800-51-2 $51.35-$86.31$51.35$63.37$86.31
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