(3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one

C27H22Cl2N2O2S — CID 135707452

IUPAC(3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccs2)C2=C(CCCC2=O)N/1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H22Cl2N2O2S/c1-15-7-9-16(10-8-15)26(33)25-24(22-6-3-13-34-22)23-20(4-2-5-21(23)32)31(27(25)30)17-11-12-18(28)19(29)14-17/h3,6-14,24,30,33H,2,4-5H2,1H3/b26-25+,30-27-
InChIKeyKRQBVMHCQDMNOP-PBEWFDSHSA-N
MW509.46 g/mol
LogP7.92
Rot. Bonds3

About (3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one

(3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135707452) has the molecular formula C27H22Cl2N2O2S and a molecular weight of 509.46 g/mol. Its IUPAC name is (3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one
PubChem CID135707452
Molecular FormulaC27H22Cl2N2O2S
Molecular Weight509.46 g/mol
Exact Mass508.08
IUPAC Name(3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccs2)C2=C(CCCC2=O)N/1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H22Cl2N2O2S/c1-15-7-9-16(10-8-15)26(33)25-24(22-6-3-13-34-22)23-20(4-2-5-21(23)32)31(27(25)30)17-11-12-18(28)19(29)14-17/h3,6-14,24,30,33H,2,4-5H2,1H3/b26-25+,30-27-
InChIKeyKRQBVMHCQDMNOP-PBEWFDSHSA-N
XLogP7.92
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one
CID 135787131
(3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one
CID 135670875
(3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one
CID 135427517
(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one
CID 135787128
(3E,4R)-1-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-phenyl-4,6,7,8-tetrahydroquinolin-5-one
CID 135570063
(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one
CID 135420247
(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
CID 135846710
(3E)-1-(4-chlorophenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
CID 135815524
(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one
CID 135837595
(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
CID 135605663
(3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
CID 135815511
(3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one
CID 135598346

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one (CID 135707452) is (3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccs2)C2=C(CCCC2=O)N/1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is KRQBVMHCQDMNOP-PBEWFDSHSA-N. The full InChI is InChI=1S/C27H22Cl2N2O2S/c1-15-7-9-16(10-8-15)26(33)25-24(22-6-3-13-34-22)23-20(4-2-5-21(23)32)31(27(25)30)17-11-12-18(28)19(29)14-17/h3,6-14,24,30,33H,2,4-5H2,1H3/b26-25+,30-27-.
What are the key properties of (3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?
(3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 509.46 g/mol, XLogP of 7.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135707452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).