ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C32H35N3O6S2 — CID 3499936

IUPACethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2c(O)n(-c3cccc(S(=O)(=O)N(CC)CC)c3)c(=O)c3ccccc23)sc2c1CCC(C)C2
InChIInChI=1S/C32H35N3O6S2/c1-5-34(6-2)43(39,40)22-12-10-11-21(18-22)35-30(36)24-14-9-8-13-23(24)26(31(35)37)19-33-29-28(32(38)41-7-3)25-16-15-20(4)17-27(25)42-29/h8-14,18-20,37H,5-7,15-17H2,1-4H3
InChIKeyNLTAVWXDUJQRGS-UHFFFAOYSA-N
MW621.78 g/mol
LogP5.84
Rot. Bonds9

About ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3499936) has the molecular formula C32H35N3O6S2 and a molecular weight of 621.78 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3499936
Molecular FormulaC32H35N3O6S2
Molecular Weight621.78 g/mol
Exact Mass621.20
IUPAC Nameethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2c(O)n(-c3cccc(S(=O)(=O)N(CC)CC)c3)c(=O)c3ccccc23)sc2c1CCC(C)C2
InChIInChI=1S/C32H35N3O6S2/c1-5-34(6-2)43(39,40)22-12-10-11-21(18-22)35-30(36)24-14-9-8-13-23(24)26(31(35)37)19-33-29-28(32(38)41-7-3)25-16-15-20(4)17-27(25)42-29/h8-14,18-20,37H,5-7,15-17H2,1-4H3
InChIKeyNLTAVWXDUJQRGS-UHFFFAOYSA-N
XLogP5.84
TPSA118.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135606867
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-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2844046
ethyl (6S)-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135688425
ethyl (6R)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1015584
3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide
CID 4588676
N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
CID 3981443
ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 4832301
3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide
CID 4610801
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 (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25487988
4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
CID 135432466

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3499936) is ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2c(O)n(-c3cccc(S(=O)(=O)N(CC)CC)c3)c(=O)c3ccccc23)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NLTAVWXDUJQRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6S2/c1-5-34(6-2)43(39,40)22-12-10-11-21(18-22)35-30(36)24-14-9-8-13-23(24)26(31(35)37)19-33-29-28(32(38)41-7-3)25-16-15-20(4)17-27(25)42-29/h8-14,18-20,37H,5-7,15-17H2,1-4H3.
What are the key properties of ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 621.78 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3499936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).