tert-butyl N-[3-cyano-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-1-benzothiophen-2-yl]carbamate

tert-butyl N-[3-cyano-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-1-benzothiophen-2-yl]carbamate

Formula: C19H22BFN2O4S

SMILES: CC(C)(C)OC(=O)NC1=C(C#N)C2=C(C=CC(F)=C2S1)B1OCC(C)(C)CO1

IUPAC: tert-butyl N-[3-cyano-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-1-benzothiophen-2-yl]carbamate

InChI: InChI=1S/C19H22BFN2O4S/c1-18(2,3)27-17(24)23-16-11(8-22)14-12(6-7-13(21)15(14)28-16)20-25-9-19(4,5)10-26-20/h6-7H,9-10H2,1-5H3,(H,23,24)

Composition: C (56.45%), H (5.49%), B (2.67%), F (4.70%), N (6.93%), O (15.83%), S (7.93%)

Molar Mass: 404.26

Atom Count: 50

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	404.137737
Formal Charge	0
FSP3	0.47
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	YGHCWKONJMTFIZ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	99.95
Topological Polar Surface Area	80.58
Polarizability	40.99
Ring Count	3
Rotatable Bond Count	4

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Purity	LeadTime	Formula		UnitPrice
98%	<10 Days	C19H22BFN2O4S		Quote Only