Ml385

C₂₉H₂₅N₃O₄SCAS 846557-71-9511.60 g/mol

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Acetal Amide Ether

Properties

Molecular formula: C₂₉H₂₅N₃O₄S
Molar mass: 511.60 g/mol
Exact mass: 511.1566 Da
logP: 5.54Crippen estimate
Polar surface area: 80.8 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

846557-71-9

SMILES

CC1=CC=CC=C1C(=O)N2CCC3=C2C=CC(=C3)C4=C(SC(=N4)NC(=O)CC5=CC6=C(C=C5)OCO6)C

InChIKey

LINHYWKZVCNAMQ-UHFFFAOYSA-N

InChI

InChI=1S/C29H25N3O4S/c1-17-5-3-4-6-22(17)28(34)32-12-11-20-15-21(8-9-23(20)32)27-18(2)37-29(31-27)30-26(33)14-19-7-10-24-25(13-19)36-16-35-24/h3-10,13,15H,11-12,14,16H2,1-2H3,(H,30,31,33)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.86 (dd, J = 7.7, 1.6 Hz, 1H), 7.62 (d, J = 7.7 Hz, 1H), 7.52 (d, J = 1.6 Hz, 1H), 7.49 (dd, J = 7.7, 1.6 Hz, 1H), 7.42 (td, J = 7.7, 1.6 Hz, 1H), 7.40 (br s, 1H), 7.28 (dd, J = 7.7, 1.6 Hz, 1H), 7.25 (td, J = 7.7, 1.6 Hz, 1H), 6.81 (m, J = 7.7, 1.6 Hz, 1H), 6.77 (d, J = 1.6 Hz, 1H), 6.77 (m, J = 7.7 Hz, 1H), 6.57 (s, 2H), 3.97 (t, J = 7.0 Hz, 2H), 3.58 (s, 2H), 3.31 (t, J = 7.0 Hz, 2H), 2.35 (s, 3H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 174.4, 166.3, 163.5, 157.6, 145.6, 144.3, 136.9, 136.5, 136.5, 136.5, 134.1, 131.7, 129.2, 128.1, 127.1, 126.9, 126.6, 125.6, 124.7, 122.6, 120.7, 115.9, 115.2, 109.8, 44.6, 41.8, 30.4, 19.8, 19.8.

[M + H]+

[M + H]+ Calcd for C29H26N3O4S 512.1639

[M + Na]+

[M + Na]+ Calcd for C29H25N3NaO4S 534.1458

[M − H]−

[M − H]− Calcd for C29H24N3O4S 510.1493

Elemental analysis

Anal. Calcd for C29H25N3O4S: C, 68.08; H, 4.93; N, 8.21; S, 6.27.