3-{[(2-methylphenyl)methyl]sulfanyl}-1-phenyl-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile

3-{[(2-methylphenyl)methyl]sulfanyl}-1-phenyl-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile

CAS: 439096-31-8

Formula: C23H20N2S

SMILES: CC1=C(CSC2=NC(=C3CCCC3=C2C#N)C2=CC=CC=C2)C=CC=C1

IUPAC: 3-{[(2-methylphenyl)methyl]sulfanyl}-1-phenyl-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile

InChI: InChI=1S/C23H20N2S/c1-16-8-5-6-11-18(16)15-26-23-21(14-24)19-12-7-13-20(19)22(25-23)17-9-3-2-4-10-17/h2-6,8-11H,7,12-13,15H2,1H3

Composition: C (77.49%), H (5.66%), N (7.86%), S (8.99%)

Molar Mass: 356.49

Atom Count: 46

Heavy Atom Count: 26

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	356.134719826
Formal Charge	0
FSP3	0.22
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	XOEJTZVZFGETNJ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	110.04
Topological Polar Surface Area	36.68
Polarizability	43.23
Ring Count	4
Rotatable Bond Count	4

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