A1AEQ

(2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal

Created:	2024-02-13
Last modified:	2024-09-27

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5 entries where A1AEQ is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	11

2D diagram of A1AEQ

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Chemical Component Summary
Name	(2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal
Systematic Name (OpenEye OEToolkits)	(~{E})-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]but-2-enal
Formula	C₁₆ H₁₇ N O S
Molecular Weight	271.377
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C/C(=C\C=O)c1ccc(s1)c1ccc(cc1)N(C)C
SMILES	CACTVS	3.385	CN(C)c1ccc(cc1)c2sc(cc2)C(C)=CC=O
SMILES	OpenEye OEToolkits	2.0.7	CC(=CC=O)c1ccc(s1)c2ccc(cc2)N(C)C
Canonical SMILES	CACTVS	3.385	CN(C)c1ccc(cc1)c2sc(cc2)\C(C)=C\C=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C/C(=C\C=O)/c1ccc(s1)c2ccc(cc2)N(C)C
InChI	InChI	1.06	InChI=1S/C16H17NOS/c1-12(10-11-18)15-8-9-16(19-15)13-4-6-14(7-5-13)17(2)3/h4-11H,1-3H3/b12-10+
InChIKey	InChI	1.06	LFXNQATVKSUQRE-ZRDIBKRKSA-N

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