ethyl 2-(2-{[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(2-{[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Formula: C20H21N5O3S2

SMILES: CCOC(=O)C1=C(NC(=O)CSC2=NNC(=N2)C2=CC=NC=C2)SC2=C1CCCC2

IUPAC: ethyl 2-(2-{[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

InChI: InChI=1S/C20H21N5O3S2/c1-2-28-19(27)16-13-5-3-4-6-14(13)30-18(16)22-15(26)11-29-20-23-17(24-25-20)12-7-9-21-10-8-12/h7-10H,2-6,11H2,1H3,(H,22,26)(H,23,24,25)

Composition: C (54.16%), H (4.77%), N (15.79%), O (10.82%), S (14.46%)

Molar Mass: 443.54

Atom Count: 51

Heavy Atom Count: 30

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	443.108581904
Formal Charge	0
FSP3	0.35
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	FYOLBIGMMBETTH-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	129.54
Topological Polar Surface Area	109.86
Polarizability	44.65
Ring Count	4
Rotatable Bond Count	8

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C20H21N5O3S2		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00