N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide

C22H25N3O3S2 — CID 126419287

IUPACN-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide
SMILESCCc1cc2ccc(C)cc2nc1SCC(=O)N=C1C=CC(=S(=O)(O)N(C)C)C=C1
InChIInChI=1S/C22H25N3O3S2/c1-5-16-13-17-7-6-15(2)12-20(17)24-22(16)29-14-21(26)23-18-8-10-19(11-9-18)30(27,28)25(3)4/h6-13H,5,14H2,1-4H3,(H,27,28)
InChIKeyDZHCGUOUYODGHC-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.70
Rot. Bonds5

About N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide

N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide (PubChem CID 126419287) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide
PubChem CID126419287
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide
SMILESCCc1cc2ccc(C)cc2nc1SCC(=O)N=C1C=CC(=S(=O)(O)N(C)C)C=C1
InChIInChI=1S/C22H25N3O3S2/c1-5-16-13-17-7-6-15(2)12-20(17)24-22(16)29-14-21(26)23-18-8-10-19(11-9-18)30(27,28)25(3)4/h6-13H,5,14H2,1-4H3,(H,27,28)
InChIKeyDZHCGUOUYODGHC-UHFFFAOYSA-N
XLogP3.70
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide (CID 126419287) is N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide is CCc1cc2ccc(C)cc2nc1SCC(=O)N=C1C=CC(=S(=O)(O)N(C)C)C=C1.
What is the InChIKey of N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide?
The InChIKey is DZHCGUOUYODGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-5-16-13-17-7-6-15(2)12-20(17)24-22(16)29-14-21(26)23-18-8-10-19(11-9-18)30(27,28)25(3)4/h6-13H,5,14H2,1-4H3,(H,27,28).
What are the key properties of N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide?
N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide has a molecular weight of 443.59 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126419287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).