(3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone

C20H16FNO2S3 — CID 997432

IUPAC(3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
SMILESCOc1cccc2c1N(C(=O)c1cccc(F)c1)C(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C20H16FNO2S3/c1-20(2)17-15(19(25)27-26-17)13-8-5-9-14(24-3)16(13)22(20)18(23)11-6-4-7-12(21)10-11/h4-10H,1-3H3
InChIKeyOFYWXUUVDCDTJL-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.25
Rot. Bonds2

About (3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone

(3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone (PubChem CID 997432) has the molecular formula C20H16FNO2S3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
PubChem CID997432
Molecular FormulaC20H16FNO2S3
Molecular Weight417.55 g/mol
Exact Mass417.03
IUPAC Name(3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
SMILESCOc1cccc2c1N(C(=O)c1cccc(F)c1)C(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C20H16FNO2S3/c1-20(2)17-15(19(25)27-26-17)13-8-5-9-14(24-3)16(13)22(20)18(23)11-6-4-7-12(21)10-11/h4-10H,1-3H3
InChIKeyOFYWXUUVDCDTJL-UHFFFAOYSA-N
XLogP6.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
CID 3119248
(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone
CID 1102979
(8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone
CID 23968333
dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2865976
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 1105469
[2-(2,3-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-fluorophenyl)methanone
CID 4526194
(5-fluoro-2-methoxyphenyl)-(3-fluorophenyl)methanone
CID 43339656
(3-fluorophenyl)-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802324
[4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone
CID 50743898
2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one
CID 3370833
(3-fluorophenyl)-[2-(4-fluorophenyl)-5,5-dimethylmorpholin-4-yl]methanone
CID 110327516

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The IUPAC name of (3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone (CID 997432) is (3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone.
What is the SMILES notation for (3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The canonical SMILES for (3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone is COc1cccc2c1N(C(=O)c1cccc(F)c1)C(C)(C)c1ssc(=S)c1-2.
What is the InChIKey of (3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The InChIKey is OFYWXUUVDCDTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO2S3/c1-20(2)17-15(19(25)27-26-17)13-8-5-9-14(24-3)16(13)22(20)18(23)11-6-4-7-12(21)10-11/h4-10H,1-3H3.
What are the key properties of (3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
(3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone has a molecular weight of 417.55 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone is sourced from PubChem (CID 997432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).