(8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone

C20H16FNO2S3 — CID 23968333

IUPAC(8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2c3ccc(F)cc3-c3c(ssc3=S)C2(C)C)c1
InChIInChI=1S/C20H16FNO2S3/c1-20(2)17-16(19(25)27-26-17)14-10-12(21)7-8-15(14)22(20)18(23)11-5-4-6-13(9-11)24-3/h4-10H,1-3H3
InChIKeyNCGVLMCNRUUQPY-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.25
Rot. Bonds2

About (8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone

(8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone (PubChem CID 23968333) has the molecular formula C20H16FNO2S3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name(8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone
PubChem CID23968333
Molecular FormulaC20H16FNO2S3
Molecular Weight417.55 g/mol
Exact Mass417.03
IUPAC Name(8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2c3ccc(F)cc3-c3c(ssc3=S)C2(C)C)c1
InChIInChI=1S/C20H16FNO2S3/c1-20(2)17-16(19(25)27-26-17)14-10-12(21)7-8-15(14)22(20)18(23)11-5-4-6-13(9-11)24-3/h4-10H,1-3H3
InChIKeyNCGVLMCNRUUQPY-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'}

Analyze (8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone with MolForge

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Related Compounds

(3-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
CID 1151127
(3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
CID 3119248
[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone
CID 2151665
2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one
CID 3370833
(3R)-1,3-diethyl-6-fluoro-4-(3-methoxybenzoyl)-3H-quinoxalin-2-one
CID 69223676
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 126477329
(4-fluoro-2-iodophenyl)-(3-methoxyphenyl)methanone
CID 114029861
(2-bromo-5-fluorophenyl)-(3-methoxyphenyl)methanone
CID 114962473
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 52643172
(2S)-1-(3-fluorobenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 51606138
(1-aminocyclopropyl)-(3-methoxyphenyl)methanone
CID 116576589

Frequently Asked Questions

What is the IUPAC name of (8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone?
The IUPAC name of (8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone (CID 23968333) is (8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone.
What is the SMILES notation for (8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone?
The canonical SMILES for (8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2c3ccc(F)cc3-c3c(ssc3=S)C2(C)C)c1.
What is the InChIKey of (8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone?
The InChIKey is NCGVLMCNRUUQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO2S3/c1-20(2)17-16(19(25)27-26-17)14-10-12(21)7-8-15(14)22(20)18(23)11-5-4-6-13(9-11)24-3/h4-10H,1-3H3.
What are the key properties of (8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone?
(8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)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 (8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone is sourced from PubChem (CID 23968333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).