N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide

C22H17N3O3S — CID 135609338

IUPACN-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide
SMILESO=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12)c1cccs1
InChIInChI=1S/C22H17N3O3S/c26-20(19-11-6-12-29-19)24-23-13-18-16-9-4-5-10-17(16)21(27)25(22(18)28)14-15-7-2-1-3-8-15/h1-13,28H,14H2,(H,24,26)/b23-13+
InChIKeyVVUGIQFAUHODOP-YDZHTSKRSA-N
MW403.46 g/mol
LogP3.58
Rot. Bonds5

About N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide

N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide (PubChem CID 135609338) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide
PubChem CID135609338
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameN-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide
SMILESO=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12)c1cccs1
InChIInChI=1S/C22H17N3O3S/c26-20(19-11-6-12-29-19)24-23-13-18-16-9-4-5-10-17(16)21(27)25(22(18)28)14-15-7-2-1-3-8-15/h1-13,28H,14H2,(H,24,26)/b23-13+
InChIKeyVVUGIQFAUHODOP-YDZHTSKRSA-N
XLogP3.58
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]thiophene-2-carboxamide
CID 4299532
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide
CID 135519928
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide
CID 135691196
N-[(E)-[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135608165
N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 136575523
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 9211955
N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide
CID 1257534
N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide
CID 5498036
[1-[(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4093667
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 5402013
2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4139047

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide (CID 135609338) is N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide is O=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12)c1cccs1.
What is the InChIKey of N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is VVUGIQFAUHODOP-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-20(19-11-6-12-29-19)24-23-13-18-16-9-4-5-10-17(16)21(27)25(22(18)28)14-15-7-2-1-3-8-15/h1-13,28H,14H2,(H,24,26)/b23-13+.
What are the key properties of N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide?
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 135609338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).