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

C27H22ClNO5S — CID 94831923

IUPAC[2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OCC)c2)cc1
InChIInChI=1S/C27H22ClNO5S/c1-3-32-22-15-17(16-29-19-12-10-18(11-13-19)26(30)33-4-2)9-14-21(22)34-27(31)25-24(28)20-7-5-6-8-23(20)35-25/h5-16H,3-4H2,1-2H3/b29-16+
InChIKeyYZYOINAODKYGCY-MUFRIFMGSA-N
MW508.00 g/mol
LogP7.10
Rot. Bonds8

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

[2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 94831923) has the molecular formula C27H22ClNO5S and a molecular weight of 508.00 g/mol. Its IUPAC name is [2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID94831923
Molecular FormulaC27H22ClNO5S
Molecular Weight508.00 g/mol
Exact Mass507.09
IUPAC Name[2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OCC)c2)cc1
InChIInChI=1S/C27H22ClNO5S/c1-3-32-22-15-17(16-29-19-12-10-18(11-13-19)26(30)33-4-2)9-14-21(22)34-27(31)25-24(28)20-7-5-6-8-23(20)35-25/h5-16H,3-4H2,1-2H3/b29-16+
InChIKeyYZYOINAODKYGCY-MUFRIFMGSA-N
XLogP7.10
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 57.10
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-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831914
[1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831896
ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23774675
[4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3579073
[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 44722053
3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135688769
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 19225548
[4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6043041
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
[4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6181397

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 94831923) is [2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OCC)c2)cc1.
What is the InChIKey of [2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is YZYOINAODKYGCY-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H22ClNO5S/c1-3-32-22-15-17(16-29-19-12-10-18(11-13-19)26(30)33-4-2)9-14-21(22)34-27(31)25-24(28)20-7-5-6-8-23(20)35-25/h5-16H,3-4H2,1-2H3/b29-16+.
What are the key properties of [2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 508.00 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 94831923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).