methyl 6-[1-(1-adamantyl)butylcarbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 6-[1-(1-adamantyl)butylcarbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[1-(1-adamantyl)butylcarbamothioylamino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[1-(1-adamantyl)butylamino]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[1-(1-adamantyl)butylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[1-(1-adamantyl)butylthiocarbamoylamino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C25H31ClN2O2S2 MolecularWeight: 491.10884

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(C12CC3CC(C1)CC(C3)C2)NC(=S)NC4=CC5=C(C=C4)C(=C(S5)C(=O)OC)Cl

Isomeric SMILES

CCCC(C12CC3CC(C1)CC(C3)C2)NC(=S)NC4=CC5=C(C=C4)C(=C(S5)C(=O)OC)Cl

InChI

InChI=1S/C25H31ClN2O2S2/c1-3-4-20(25-11-14-7-15(12-25)9-16(8-14)13-25)28-24(31)27-17-5-6-18-19(10-17)32-22(21(18)26)23(29)30-2/h5-6,10,14-16,20H,3-4,7-9,11-13H2,1-2H3,(H2,27,28,31)