LXU

(4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

Created:	2022-07-18
Last modified:	2022-11-09

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1 entries where LXU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	16

2D diagram of LXU

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Chemical Component Summary
Name	(4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
Systematic Name (OpenEye OEToolkits)	(4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
Formula	C₁₈ H₁₇ N₅ O S
Molecular Weight	351.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[C]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4ccc(N)cc4
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4ccc(cc4)N
Canonical SMILES	CACTVS	3.385	C[C@@]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4ccc(N)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@]1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4ccc(cc4)N
InChI	InChI	1.06	InChI=1S/C18H17N5OS/c1-18(8-2-3-13-14(18)12(9-19)15(21)25-13)17-22-16(23-24-17)10-4-6-11(20)7-5-10/h4-7H,2-3,8,20-21H2,1H3/t18-/m0/s1
InChIKey	InChI	1.06	OTYSTCZFARVMKT-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
PubChem	165416411

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