ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate

C25H20ClNO3S — CID 23916760

IUPACethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2cccc(OCc3ccc(Cl)cc3)c2)sc2ccccc12
InChIInChI=1S/C25H20ClNO3S/c1-2-29-25(28)23-21-8-3-4-9-22(21)31-24(23)27-15-18-6-5-7-20(14-18)30-16-17-10-12-19(26)13-11-17/h3-15H,2,16H2,1H3
InChIKeyGJQWRUWKJJNYQV-UHFFFAOYSA-N
MW449.96 g/mol
LogP7.06
Rot. Bonds7

About ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate

ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate (PubChem CID 23916760) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
PubChem CID23916760
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Nameethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2cccc(OCc3ccc(Cl)cc3)c2)sc2ccccc12
InChIInChI=1S/C25H20ClNO3S/c1-2-29-25(28)23-21-8-3-4-9-22(21)31-24(23)27-15-18-6-5-7-20(14-18)30-16-17-10-12-19(26)13-11-17/h3-15H,2,16H2,1H3
InChIKeyGJQWRUWKJJNYQV-UHFFFAOYSA-N
XLogP7.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23803768
ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23774675
ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23774677
(NZ)-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681560
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
N'-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 6028508
N'-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 3715481
ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19659841
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 4081735
ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate
CID 10563526
methyl 4-[[3-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 3554770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate (CID 23916760) is ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2cccc(OCc3ccc(Cl)cc3)c2)sc2ccccc12.
What is the InChIKey of ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate?
The InChIKey is GJQWRUWKJJNYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c1-2-29-25(28)23-21-8-3-4-9-22(21)31-24(23)27-15-18-6-5-7-20(14-18)30-16-17-10-12-19(26)13-11-17/h3-15H,2,16H2,1H3.
What are the key properties of ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate?
ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate has a molecular weight of 449.96 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23916760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).