2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile

C21H12ClN3O2S — CID 137132847

IUPAC2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1N=Cc1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C21H12ClN3O2S/c22-17-7-3-4-8-18(17)25-20(26)15-6-2-1-5-14(15)16(21(25)27)12-24-19-13(11-23)9-10-28-19/h1-10,12,27H
InChIKeyPAUUEVLGFGUFCD-UHFFFAOYSA-N
MW405.87 g/mol
LogP5.03
Rot. Bonds3

About 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile

2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile (PubChem CID 137132847) has the molecular formula C21H12ClN3O2S and a molecular weight of 405.87 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
PubChem CID137132847
Molecular FormulaC21H12ClN3O2S
Molecular Weight405.87 g/mol
Exact Mass405.03
IUPAC Name2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1N=Cc1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C21H12ClN3O2S/c22-17-7-3-4-8-18(17)25-20(26)15-6-2-1-5-14(15)16(21(25)27)12-24-19-13(11-23)9-10-28-19/h1-10,12,27H
InChIKeyPAUUEVLGFGUFCD-UHFFFAOYSA-N
XLogP5.03
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.87
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
CID 135674658
4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
CID 4081221
ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate
CID 4660119
4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
CID 4293867
2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one
CID 4107759
N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide
CID 135709344
2-(2-chlorophenyl)-3-hydroxy-4-[(E)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yliminomethyl]isoquinolin-1-one
CID 135736480
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
2-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135709403
N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 4875481
4-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320257
3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one
CID 2390010

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile?
The IUPAC name of 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile (CID 137132847) is 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile?
The canonical SMILES for 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile is N#Cc1ccsc1N=Cc1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12.
What is the InChIKey of 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile?
The InChIKey is PAUUEVLGFGUFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O2S/c22-17-7-3-4-8-18(17)25-20(26)15-6-2-1-5-14(15)16(21(25)27)12-24-19-13(11-23)9-10-28-19/h1-10,12,27H.
What are the key properties of 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile?
2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile has a molecular weight of 405.87 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile is sourced from PubChem (CID 137132847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).