2-[(4-carbamimidoylphenyl)amino]-2-[3-ethyl-5-(thian-4-ylamino)phenyl]ethanoic acid

Systemtic Name: 2-[(4-carbamimidoylphenyl)amino]-2-[3-ethyl-5-(thian-4-ylamino)phenyl]ethanoic acid Openeye Name: 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(tetrahydrothiopyran-4-ylamino)phenyl]acetic acid CAS Name: 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(4-thianylamino)phenyl]acetic acid IUPAC Name: 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(thian-4-ylamino)phenyl]acetic acid Traditional Name: 2-(4-amidinoanilino)-2-[3-ethyl-5-(tetrahydrothiopyran-4-ylamino)phenyl]acetic acid Formula: C22H28N4O2S MolecularWeight: 412.54832

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC(=C1)NC2CCSCC2)C(C(=O)O)NC3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CCC1=CC(=CC(=C1)NC2CCSCC2)C(C(=O)O)NC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C22H28N4O2S/c1-2-14-11-16(13-19(12-14)25-18-7-9-29-10-8-18)20(22(27)28)26-17-5-3-15(4-6-17)21(23)24/h3-6,11-13,18,20,25-26H,2,7-10H2,1H3,(H3,23,24)(H,27,28)