(3S)-2-tert-butylsulfinyl-4-[3-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid (Q27220913)

BRD-K44521151-001-03-9 (English)

11 October 2016

chemical formula

C₃₀H₃₂N₂O₆S

1 reference

BRD-K44521151-001-03-9 (English)

11 October 2016

canonical SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CC4=CC(=C(C=C4)OC)OC)C(=O)O

1 reference

BRD-K44521151-001-03-9 (English)

11 October 2016

isomeric SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CC4=CC(=C(C=C4)OC)OC)C(=O)O

1 reference

BRD-K44521151-001-03-9 (English)

InChI=1S/C30H32N2O6S/c1-30(2,3)39(36)32-18-22-17-23(29(34)35)31-28(27(22)24(32)13-14-33)21-8-6-7-19(15-21)9-10-20-11-12-25(37-4)26(16-20)38-5/h6-8,11-12,15-17,24,33H,13-14,18H2,1-5H3,(H,34,35)/t24-,39?/m0/s1

11 October 2016

Identifiers

InChI

1 reference

BRD-K44521151-001-03-9 (English)

UBSHRPQUMNLDIH-ONZSSFSLSA-N

11 October 2016

InChIKey

2 references

BRD-K44521151-001-03-9 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K44521151-001-03-9 (English)

matched by identifier from

11 October 2016

InChIKey

UBSHRPQUMNLDIH-ONZSSFSLSA-N

ChEBI ID

128175

mapping relation type

2 references

(3S)-2-tert-butylsulfinyl-4-[3-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid (English)