ethyl 2-(2-{[2-acetamido-4-(methylsulfanyl)butanoyl]oxy}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(2-{[2-acetamido-4-(methylsulfanyl)butanoyl]oxy}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Formula: C20H28N2O6S2

SMILES: CCOC(=O)C1=C(NC(=O)COC(=O)C(CCSC)NC(C)=O)SC2=C1CCCC2

IUPAC: ethyl 2-(2-{[2-acetamido-4-(methylsulfanyl)butanoyl]oxy}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

InChI: InChI=1/C20H28N2O6S2/c1-4-27-20(26)17-13-7-5-6-8-15(13)30-18(17)22-16(24)11-28-19(25)14(9-10-29-3)21-12(2)23/h14H,4-11H2,1-3H3,(H,21,23)(H,22,24)

Composition: C (52.61%), H (6.18%), N (6.14%), O (21.02%), S (14.04%)

Molar Mass: 456.57

Atom Count: 58

Heavy Atom Count: 30

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	456.138878978
Formal Charge	0
FSP3	0.6
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	VYTLBSQWJHOIFX-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	116.62
Topological Polar Surface Area	110.8
Polarizability	44.69
Ring Count	2
Rotatable Bond Count	12

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C20H28N2O6S2		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00