copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate

C18H18CuN2O6S — CID 11655397

IUPACcopper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate
SMILESCCOC(=O)c1c(/N=C/c2ccccc2[O-])sc2c1CCCC2.O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/C18H19NO3S.Cu.NO3/c1-2-22-18(21)16-13-8-4-6-10-15(13)23-17(16)19-11-12-7-3-5-9-14(12)20;;2-1(3)4/h3,5,7,9,11,20H,2,4,6,8,10H2,1H3;;/q;+2;-1/p-1/b19-11+;;
InChIKeyYQKJQJAQNCUCGN-KRYQRJNDSA-M
MW453.96 g/mol
LogP3.39
Rot. Bonds4

About copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate

copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate (PubChem CID 11655397) has the molecular formula C18H18CuN2O6S and a molecular weight of 453.96 g/mol. Its IUPAC name is copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate.

Molecular Properties

Compound Namecopper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate
PubChem CID11655397
Molecular FormulaC18H18CuN2O6S
Molecular Weight453.96 g/mol
Exact Mass453.02
IUPAC Namecopper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate
SMILESCCOC(=O)c1c(/N=C/c2ccccc2[O-])sc2c1CCCC2.O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/C18H19NO3S.Cu.NO3/c1-2-22-18(21)16-13-8-4-6-10-15(13)23-17(16)19-11-12-7-3-5-9-14(12)20;;2-1(3)4/h3,5,7,9,11,20H,2,4,6,8,10H2,1H3;;/q;+2;-1/p-1/b19-11+;;
InChIKeyYQKJQJAQNCUCGN-KRYQRJNDSA-M
XLogP3.39
TPSA127.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate
CID 7121548
ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126073884
ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126209374
ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3309666
ethyl 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1023971
ethyl 2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136914502
ethyl 2-[(E)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135549513
ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126069557
ethyl 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23735664
ethyl 2-[(9-ethylcarbazol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23880389

Frequently Asked Questions

What is the IUPAC name of copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate?
The IUPAC name of copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate (CID 11655397) is copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate.
What is the SMILES notation for copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate?
The canonical SMILES for copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate is CCOC(=O)c1c(/N=C/c2ccccc2[O-])sc2c1CCCC2.O=[N+]([O-])[O-].[Cu+2].
What is the InChIKey of copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate?
The InChIKey is YQKJQJAQNCUCGN-KRYQRJNDSA-M. The full InChI is InChI=1S/C18H19NO3S.Cu.NO3/c1-2-22-18(21)16-13-8-4-6-10-15(13)23-17(16)19-11-12-7-3-5-9-14(12)20;;2-1(3)4/h3,5,7,9,11,20H,2,4,6,8,10H2,1H3;;/q;+2;-1/p-1/b19-11+;;.
What are the key properties of copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate?
copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate has a molecular weight of 453.96 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate is sourced from PubChem (CID 11655397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).