2-[1-[4-[(phenylmethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]ethanoic acid

Systemtic Name: 2-[1-[4-[(phenylmethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]ethanoic acid Openeye Name: 2-[1-[4-(benzylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid CAS Name: 2-[1-[4-[(phenylmethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid IUPAC Name: 2-[1-[4-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid Traditional Name: 2-[1-[4-(benzylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=NC(=C2C3=C(CCCC3)SC2=N1)NCC4=CC=CC=C4)OCC(=O)O

Isomeric SMILES

CC(C1=NC(=C2C3=C(CCCC3)SC2=N1)NCC4=CC=CC=C4)OCC(=O)O

InChI

InChI=1S/C21H23N3O3S/c1-13(27-12-17(25)26)19-23-20(22-11-14-7-3-2-4-8-14)18-15-9-5-6-10-16(15)28-21(18)24-19/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,25,26)(H,22,23,24)