MJE

4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid

Created:	2019-10-15
Last modified:	2020-03-04

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5 entries where MJE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	21

2D diagram of MJE

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Chemical Component Summary
Name	4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
Formula	C₂₀ H₁₂ Cl₂ N₂ O₃ S
Molecular Weight	431.292
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)
InChIKey	InChI	1.03	LDKVVDVRWBVBGM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	90466288

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