CJA

3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one

Created:	2017-09-26
Last modified:	2020-08-19

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1 entries where CJA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	11

2D diagram of CJA

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Chemical Component Summary
Name	3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
Systematic Name (OpenEye OEToolkits)	3,3-dimethyl-1-[(9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)sulfanyl]butan-2-one
Formula	C₁₇ H₂₀ N₂ O S₃
Molecular Weight	364.549
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c2c(c1c(SC)scc1CC2)nc(SCC(C(C)(C)C)=O)n3
SMILES	CACTVS	3.385	CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)C(=O)CSc1ncc2c(n1)-c3c(csc3SC)CC2
Canonical SMILES	CACTVS	3.385	CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)C(=O)CSc1ncc2c(n1)-c3c(csc3SC)CC2
InChI	InChI	1.03	InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3
InChIKey	InChI	1.03	ZVUPMFXOKKTVQT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2820916
ChEMBL	CHEMBL1575436
ChEBI	CHEBI:117188

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