Molecule ID: 10438012

IUPAC Name: 2-[6-[2-(dimethylamino)ethyl]-3,4,8,9-tetramethoxy-2,7-bis(methylsulfanyl)thianthren-1-yl]-N,N-dimethylethanamine

Description: The molecule is a member of the class of thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, methylsulfanyl groups at positions 2 and 7 and 2-(dimethylamino)ethyl groups at positions 1 and 6. Isolated from the ascidian Lissoclinum badium, it exhibits cytotoxicity against human cancer cells. It has a role as a marine metabolite, an animal metabolite and an antineoplastic agent. It is a member of thianthrenes, an aryl sulfide, a tertiary amino compound and an aromatic ether.

SMILES: COc1c(OC)c2c(c(CCN(C)C)c1SC)Sc1c(OC)c(OC)c(SC)c(CCN(C)C)c1S2

SELFIES: [C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][S][C][Branch1][Branch2][C][C][N][Branch1][C][C][C][=C][Ring1][=N][S][C][S][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][S][C][C][Branch1][Branch2][C][C][N][Branch1][C][C][C][=C][Ring1][P][S][Ring2][Ring1][=C]

InChI: InChI=1S/C26H38N2O4S4/c1-27(2)13-11-15-21(33-9)17(29-5)19(31-7)25-23(15)35-26-20(32-8)18(30-6)22(34-10)16(24(26)36-25)12-14-28(3)4/h11-14H2,1-10H3

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 5.6