ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H26N2O5S — CID 2390028

IUPACethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(O)c(/C=N/c3ccccc3OC)c3ccccc3c2=O)sc2c1CCCC2
InChIInChI=1S/C28H26N2O5S/c1-3-35-28(33)24-19-12-6-9-15-23(19)36-27(24)30-25(31)18-11-5-4-10-17(18)20(26(30)32)16-29-21-13-7-8-14-22(21)34-2/h4-5,7-8,10-11,13-14,16,32H,3,6,9,12,15H2,1-2H3/b29-16+
InChIKeyVSHAZMGXPPKQNV-MUFRIFMGSA-N
MW502.59 g/mol
LogP5.57
Rot. Bonds6

About ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2390028) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2390028
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Nameethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(O)c(/C=N/c3ccccc3OC)c3ccccc3c2=O)sc2c1CCCC2
InChIInChI=1S/C28H26N2O5S/c1-3-35-28(33)24-19-12-6-9-15-23(19)36-27(24)30-25(31)18-11-5-4-10-17(18)20(26(30)32)16-29-21-13-7-8-14-22(21)34-2/h4-5,7-8,10-11,13-14,16,32H,3,6,9,12,15H2,1-2H3/b29-16+
InChIKeyVSHAZMGXPPKQNV-MUFRIFMGSA-N
XLogP5.57
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2390128
4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid
CID 2390037
ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135458239
ethyl 2-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135536363
ethyl (6S)-2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136772629
ethyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124582736
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135439826
ethyl 2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3308134
ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2390241
ethyl 2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126179837
ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2748353
ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 5235496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2390028) is ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2c(O)c(/C=N/c3ccccc3OC)c3ccccc3c2=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VSHAZMGXPPKQNV-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-3-35-28(33)24-19-12-6-9-15-23(19)36-27(24)30-25(31)18-11-5-4-10-17(18)20(26(30)32)16-29-21-13-7-8-14-22(21)34-2/h4-5,7-8,10-11,13-14,16,32H,3,6,9,12,15H2,1-2H3/b29-16+.
What are the key properties of ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 502.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2390028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).