[2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C26H20ClNO5S — CID 94831914

IUPAC[2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCOc1cc(/C=N/c2ccccc2C(=O)OC)ccc1OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H20ClNO5S/c1-3-32-21-14-16(15-28-19-10-6-4-8-17(19)25(29)31-2)12-13-20(21)33-26(30)24-23(27)18-9-5-7-11-22(18)34-24/h4-15H,3H2,1-2H3/b28-15+
InChIKeyQBOWYWZMRPMLNY-RWPZCVJISA-N
MW493.97 g/mol
LogP6.71
Rot. Bonds7

About [2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 94831914) has the molecular formula C26H20ClNO5S and a molecular weight of 493.97 g/mol. Its IUPAC name is [2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID94831914
Molecular FormulaC26H20ClNO5S
Molecular Weight493.97 g/mol
Exact Mass493.08
IUPAC Name[2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCOc1cc(/C=N/c2ccccc2C(=O)OC)ccc1OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H20ClNO5S/c1-3-32-21-14-16(15-28-19-10-6-4-8-17(19)25(29)31-2)12-13-20(21)33-26(30)24-23(27)18-9-5-7-11-22(18)34-24/h4-15H,3H2,1-2H3/b28-15+
InChIKeyQBOWYWZMRPMLNY-RWPZCVJISA-N
XLogP6.71
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831912
[2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831923
2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid
CID 11697520
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3715479
[4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6181397
3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135688769
[4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6043041
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3798331
[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6024110
[1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831896
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 5170309
[4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6172299

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 94831914) is [2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is CCOc1cc(/C=N/c2ccccc2C(=O)OC)ccc1OC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is QBOWYWZMRPMLNY-RWPZCVJISA-N. The full InChI is InChI=1S/C26H20ClNO5S/c1-3-32-21-14-16(15-28-19-10-6-4-8-17(19)25(29)31-2)12-13-20(21)33-26(30)24-23(27)18-9-5-7-11-22(18)34-24/h4-15H,3H2,1-2H3/b28-15+.
What are the key properties of [2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 493.97 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 94831914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).