7RD

(R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE

Created:	2013-09-19
Last modified:	2014-09-05

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1 entries where 7RD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	0

2D diagram of 7RD

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Chemical Component Summary
Name	(R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE
Systematic Name (OpenEye OEToolkits)	(5R)-3-(4-azidobutyl)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-thiophen-2-one
Formula	C₁₄ H₁₉ N₃ O₂ S
Molecular Weight	293.385
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C
SMILES	CACTVS	3.385	CC(C=C)=C[C]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]
SMILES	OpenEye OEToolkits	1.9.2	CC(=CC1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)C=C
Canonical SMILES	CACTVS	3.385	C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]
Canonical SMILES	OpenEye OEToolkits	1.9.2	C/C(=C\[C@@]1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)/C=C
InChI	InChI	1.03	InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1
InChIKey	InChI	1.03	YWCFDTCBMVZYIG-ATWMFIQVSA-N

Related Resource References

Resource Name	Reference
PubChem	136446118

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