ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-[(phenylsulfanyl)methyl]-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-[(phenylsulfanyl)methyl]-4H-pyran-3-carboxylate

CAS: 478260-22-9

Formula: C22H19FN2O3S

SMILES: CCOC(=O)C1=C(CSC2=CC=CC=C2)OC(N)=C(C#N)C1C1=CC=C(F)C=C1

IUPAC: ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-[(phenylsulfanyl)methyl]-4H-pyran-3-carboxylate

InChI: InChI=1/C22H19FN2O3S/c1-2-27-22(26)20-18(13-29-16-6-4-3-5-7-16)28-21(25)17(12-24)19(20)14-8-10-15(23)11-9-14/h3-11,19H,2,13,25H2,1H3

Composition: C (64.38%), H (4.67%), F (4.63%), N (6.82%), O (11.69%), S (7.81%)

Molar Mass: 410.46

Atom Count: 48

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	410.110041817
Formal Charge	0
FSP3	0.18
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	FXJSFHJRESZRMH-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	121.75
Topological Polar Surface Area	85.34
Polarizability	42.27
Ring Count	3
Rotatable Bond Count	7

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