N-[4-[bis(2-hydroxyethyl)amino]-3-cyano-phenyl]-1-benzothiophene-2-carboxamide hydrate

Systemtic Name: N-[4-[bis(2-hydroxyethyl)amino]-3-cyano-phenyl]-1-benzothiophene-2-carboxamide hydrate Openeye Name: N-[4-[bis(2-hydroxyethyl)amino]-3-cyano-phenyl]benzothiophene-2-carboxamide hydrate CAS Name: N-[4-[bis(2-hydroxyethyl)amino]-3-cyanophenyl]-1-benzothiophene-2-carboxamide hydrate IUPAC Name: N-[4-[bis(2-hydroxyethyl)amino]-3-cyanophenyl]-1-benzothiophene-2-carboxamide hydrate Traditional Name: N-[4-[bis(2-hydroxyethyl)amino]-3-cyano-phenyl]benzothiophene-2-carboxamide hydrate Formula: C20H21N3O4S MolecularWeight: 399.46344

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=CC(=C(C=C3)N(CCO)CCO)C#N.O

Isomeric SMILES

C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=CC(=C(C=C3)N(CCO)CCO)C#N.O

InChI

InChI=1S/C20H19N3O3S.H2O/c21-13-15-11-16(5-6-17(15)23(7-9-24)8-10-25)22-20(26)19-12-14-3-1-2-4-18(14)27-19;/h1-6,11-12,24-25H,7-10H2,(H,22,26);1H2