(3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone

C21H19NO2S3 — CID 1151127

IUPAC(3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
SMILESCOc1cccc(C(=O)N2c3cc(C)ccc3-c3c(ssc3=S)C2(C)C)c1
InChIInChI=1S/C21H19NO2S3/c1-12-8-9-15-16(10-12)22(19(23)13-6-5-7-14(11-13)24-4)21(2,3)18-17(15)20(25)27-26-18/h5-11H,1-4H3
InChIKeyTUHNCFRHNXFPOI-UHFFFAOYSA-N
MW413.59 g/mol
LogP6.42
Rot. Bonds2

About (3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone

(3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone (PubChem CID 1151127) has the molecular formula C21H19NO2S3 and a molecular weight of 413.59 g/mol. Its IUPAC name is (3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
PubChem CID1151127
Molecular FormulaC21H19NO2S3
Molecular Weight413.59 g/mol
Exact Mass413.06
IUPAC Name(3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
SMILESCOc1cccc(C(=O)N2c3cc(C)ccc3-c3c(ssc3=S)C2(C)C)c1
InChIInChI=1S/C21H19NO2S3/c1-12-8-9-15-16(10-12)22(19(23)13-6-5-7-14(11-13)24-4)21(2,3)18-17(15)20(25)27-26-18/h5-11H,1-4H3
InChIKeyTUHNCFRHNXFPOI-UHFFFAOYSA-N
XLogP6.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone with MolForge

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Related Compounds

(8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone
CID 23968333
(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone
CID 1102979
(4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone
CID 2857235
(3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
CID 3119248
(3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
CID 997432
2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 1108487
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435
1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone
CID 4748933
dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2839881
2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 2869858
(2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180554
1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one
CID 3576765

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The IUPAC name of (3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone (CID 1151127) is (3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone.
What is the SMILES notation for (3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The canonical SMILES for (3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone is COc1cccc(C(=O)N2c3cc(C)ccc3-c3c(ssc3=S)C2(C)C)c1.
What is the InChIKey of (3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The InChIKey is TUHNCFRHNXFPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S3/c1-12-8-9-15-16(10-12)22(19(23)13-6-5-7-14(11-13)24-4)21(2,3)18-17(15)20(25)27-26-18/h5-11H,1-4H3.
What are the key properties of (3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
(3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone has a molecular weight of 413.59 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone is sourced from PubChem (CID 1151127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).