(Q27183499)

MLS000681782 (English)

10 October 2016

chemical formula

C₂₀H₂₂N₂O₄S

1 reference

MLS000681782 (English)

10 October 2016

canonical SMILES

C1CCC2=C(CC1)SC(=C2C(=O)NC3=CC=CC=C3)NC(=O)CCC(=O)O

1 reference

MLS000681782 (English)

InChI=1S/C20H22N2O4S/c23-16(11-12-17(24)25)22-20-18(14-9-5-2-6-10-15(14)27-20)19(26)21-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,21,26)(H,22,23)(H,24,25)

10 October 2016

Identifiers

InChI

1 reference

MLS000681782 (English)

ITRHUIJAZOOGTM-UHFFFAOYSA-N

10 October 2016

InChIKey

2 references

MLS000681782 (English)

10 October 2016

stated in

ChEBI release 2020-09-01

1 reference

4-Oxo-4-{[3-(phenylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino}butanoic acid (English)

10 October 2016

2 references

MLS000681782 (English)

matched by identifier from

10 October 2016

InChIKey

ITRHUIJAZOOGTM-UHFFFAOYSA-N

ChEBI ID

105734

mapping relation type

2 references

4-[[3-[anilino(oxo)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid (English)

matched by identifier from

10 October 2016

International Chemical Identifier

InChI

InChI=1S/C20H22N2O4S/c23-16(11-12-17(24)25)22-20-18(14-9-5-2-6-10-15(14)27-20)19(26)21-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,21,26)(H,22,23)(H,24,25)

1 reference