2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,?]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,?]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

CAS: 1446144-04-2

Formula: C19H18ClN5OS

SMILES: CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(N)=O)N=C2C1=CC=C(Cl)C=C1

IUPAC: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,?]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

InChI: InChI=1S/C19H18ClN5OS/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)22-14(8-15(21)26)18-24-23-11(3)25(18)19/h4-7,14H,8H2,1-3H3,(H2,21,26)/t14-/m0/s1

Composition: C (57.07%), H (4.54%), Cl (8.86%), N (17.51%), O (4.00%), S (8.02%)

Molar Mass: 399.9

Atom Count: 45

Heavy Atom Count: 27

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	1
Exact Mass	399.0920591
Formal Charge	0
FSP3	0.26
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	QECMENZMDBOLDR-AWEZNQCLSA-N
Lipinski's Rule of Five	1
Molar Refractivity	117.59
Topological Polar Surface Area	86.16
Polarizability	39.86
Ring Count	4
Rotatable Bond Count	3

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