7-oxidanyl-4-phenylsulfanyl-8-(piperidin-1-ylmethyl)chromen-2-one; pyridine-3-carboxylic acid

Systemtic Name: 7-oxidanyl-4-phenylsulfanyl-8-(piperidin-1-ylmethyl)chromen-2-one; pyridine-3-carboxylic acid Openeye Name: 7-hydroxy-4-phenylsulfanyl-8-(1-piperidylmethyl)chromen-2-one; nicotinic acid CAS Name: 7-hydroxy-4-(phenylthio)-8-(1-piperidinylmethyl)-1-benzopyran-2-one; 3-pyridinecarboxylic acid IUPAC Name: 7-hydroxy-4-phenylsulfanyl-8-(piperidin-1-ylmethyl)chromen-2-one; pyridine-3-carboxylic acid Traditional Name: 7-hydroxy-4-(phenylthio)-8-(piperidinomethyl)coumarin; nicotinic acid Formula: C27H26N2O5S MolecularWeight: 490.57074

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)CC2=C(C=CC3=C2OC(=O)C=C3SC4=CC=CC=C4)O.C1=CC(=CN=C1)C(=O)O

Isomeric SMILES

C1CCN(CC1)CC2=C(C=CC3=C2OC(=O)C=C3SC4=CC=CC=C4)O.C1=CC(=CN=C1)C(=O)O

InChI

InChI=1S/C21H21NO3S.C6H5NO2/c23-18-10-9-16-19(26-15-7-3-1-4-8-15)13-20(24)25-21(16)17(18)14-22-11-5-2-6-12-22;8-6(9)5-2-1-3-7-4-5/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2;1-4H,(H,8,9)