N-(4-bromophenyl)-6-tert-butyl-2-{2-[(pyridin-3-ylmethyl)amino]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-bromophenyl)-6-tert-butyl-2-{2-[(pyridin-3-ylmethyl)amino]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Formula: C27H31BrN4O2S

SMILES: CC(C)(C)C1CCC2=C(C1)SC(NC(=O)CNCC1=CC=CN=C1)=C2C(=O)NC1=CC=C(Br)C=C1

IUPAC: N-(4-bromophenyl)-6-tert-butyl-2-(2-{[(pyridin-3-yl)methyl]amino}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

InChI: InChI=1/C27H31BrN4O2S/c1-27(2,3)18-6-11-21-22(13-18)35-26(24(21)25(34)31-20-9-7-19(28)8-10-20)32-23(33)16-30-15-17-5-4-12-29-14-17/h4-5,7-10,12,14,18,30H,6,11,13,15-16H2,1-3H3,(H,31,34)(H,32,33)

Composition: C (58.38%), H (5.62%), Br (14.38%), N (10.09%), O (5.76%), S (5.77%)

Molar Mass: 555.54

Atom Count: 66

Heavy Atom Count: 35

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	1
Exact Mass	554.13511
Formal Charge	0
FSP3	0.37
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
InChIKey	QDTNRGXLAFVRPZ-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	146.53
Topological Polar Surface Area	83.12
Polarizability	55.12
Ring Count	4
Rotatable Bond Count	8

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C27H31BrN4O2S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00