ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate

C27H23Cl2NO4S — CID 23774675

IUPACethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)sc2ccccc12
InChIInChI=1S/C27H23Cl2NO4S/c1-3-32-23-13-17(9-12-22(23)34-16-18-10-11-19(28)14-21(18)29)15-30-26-25(27(31)33-4-2)20-7-5-6-8-24(20)35-26/h5-15H,3-4,16H2,1-2H3
InChIKeyNMCDQJCXVQFFCS-UHFFFAOYSA-N
MW528.46 g/mol
LogP8.11
Rot. Bonds9

About ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate

ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate (PubChem CID 23774675) has the molecular formula C27H23Cl2NO4S and a molecular weight of 528.46 g/mol. Its IUPAC name is ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate
PubChem CID23774675
Molecular FormulaC27H23Cl2NO4S
Molecular Weight528.46 g/mol
Exact Mass527.07
IUPAC Nameethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)sc2ccccc12
InChIInChI=1S/C27H23Cl2NO4S/c1-3-32-23-13-17(9-12-22(23)34-16-18-10-11-19(28)14-21(18)29)15-30-26-25(27(31)33-4-2)20-7-5-6-8-24(20)35-26/h5-15H,3-4,16H2,1-2H3
InChIKeyNMCDQJCXVQFFCS-UHFFFAOYSA-N
XLogP8.11
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-3-carboxylate
CID 23888766
1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)methanimine
CID 126207064
(NZ)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydroxylamine
CID 5443374
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 96867311
ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23774677
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]guanidine
CID 168592322
1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126216101
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3428879
[2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831923
N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide
CID 4587458
2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 17245276
ethyl 6-benzyl-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23745593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate (CID 23774675) is ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)sc2ccccc12.
What is the InChIKey of ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate?
The InChIKey is NMCDQJCXVQFFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2NO4S/c1-3-32-23-13-17(9-12-22(23)34-16-18-10-11-19(28)14-21(18)29)15-30-26-25(27(31)33-4-2)20-7-5-6-8-24(20)35-26/h5-15H,3-4,16H2,1-2H3.
What are the key properties of ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate has a molecular weight of 528.46 g/mol, XLogP of 8.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23774675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).