[4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

C24H17BrClNO3S — CID 94831912

IUPAC[4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCOc1cc(/C=N/c2cccc(Br)c2)ccc1OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C24H17BrClNO3S/c1-2-29-20-12-15(14-27-17-7-5-6-16(25)13-17)10-11-19(20)30-24(28)23-22(26)18-8-3-4-9-21(18)31-23/h3-14H,2H2,1H3/b27-14+
InChIKeyFKIWLLHKXBWKME-MZJWZYIUSA-N
MW514.83 g/mol
LogP7.69
Rot. Bonds6

About [4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 94831912) has the molecular formula C24H17BrClNO3S and a molecular weight of 514.83 g/mol. Its IUPAC name is [4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID94831912
Molecular FormulaC24H17BrClNO3S
Molecular Weight514.83 g/mol
Exact Mass512.98
IUPAC Name[4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCOc1cc(/C=N/c2cccc(Br)c2)ccc1OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C24H17BrClNO3S/c1-2-29-20-12-15(14-27-17-7-5-6-16(25)13-17)10-11-19(20)30-24(28)23-22(26)18-8-3-4-9-21(18)31-23/h3-14H,2H2,1H3/b27-14+
InChIKeyFKIWLLHKXBWKME-MZJWZYIUSA-N
XLogP7.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.83
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831923
[2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831914
[4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6043041
[1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831896
[4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6181397
[4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6172299
3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135688769
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3715479
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3798331
[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
[2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4178748

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 94831912) is [4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate is CCOc1cc(/C=N/c2cccc(Br)c2)ccc1OC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is FKIWLLHKXBWKME-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H17BrClNO3S/c1-2-29-20-12-15(14-27-17-7-5-6-16(25)13-17)10-11-19(20)30-24(28)23-22(26)18-8-3-4-9-21(18)31-23/h3-14H,2H2,1H3/b27-14+.
What are the key properties of [4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 514.83 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 94831912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).