ChemDiv1_028342,MixCom6_000534,Oprea1_239442,ZINC02191564,EU-0052933,A

[Synonyms]
ChemDiv1_028342
MixCom6_000534
Oprea1_239442
ZINC02191564
EU-0052933
A2620/0111427

[Structure]

[ Properties Computed from Structure]

Molecular Weight	422.515023 [g/mol]
Molecular Formula	C24H23FN2O2S
XLogP	5.1
H-Bond Donor	2
H-Bond Acceptor	3
Rotatable Bond Count	4
Tautomer Count	7
Exact Mass	422.146427
MonoIsotopic Mass	422.146427
Topological Polar Surface Area	58.2
Heavy Atom Count	30
Formal Charge	0
Complexity	610
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(4-fluorobenzoyl)amino]-N-(2-methylphenyl)-5,6,7,
8-tetrahydro-4H-cyclohepta[d]thiophene-3-carboxamide
Canonical SMILES: CC1=CC=CC=C1NC(=O)C2=C(SC3=C2CCCCC3)NC(=O)C4=CC=C(C=C4)F
InChI: InChI=1/C24H23FN2O2S/c1-15-7-5-6-9-19(15)26-23(29)21-18-8-3-2-4-10-20
(18)30-24(21)27-22(28)16-11-13-17(25)14-12-16/h5-7,9,11-14H,2-4,8,10H2,
1H3,(H,26,29)(H,27,28)/f/h26-27H