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'}

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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).