2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

C21H19NO2S3 — CID 1116081

IUPAC2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
SMILESCc1ccc2c(c1)N(C(=O)COc1ccccc1)C(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C21H19NO2S3/c1-13-9-10-15-16(11-13)22(17(23)12-24-14-7-5-4-6-8-14)21(2,3)19-18(15)20(25)27-26-19/h4-11H,12H2,1-3H3
InChIKeyNOVWGWCYGHITBG-UHFFFAOYSA-N
MW413.59 g/mol
LogP6.18
Rot. Bonds3

About 2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (PubChem CID 1116081) has the molecular formula C21H19NO2S3 and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.

Molecular Properties

Compound Name2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
PubChem CID1116081
Molecular FormulaC21H19NO2S3
Molecular Weight413.59 g/mol
Exact Mass413.06
IUPAC Name2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
SMILESCc1ccc2c(c1)N(C(=O)COc1ccccc1)C(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C21H19NO2S3/c1-13-9-10-15-16(11-13)22(17(23)12-24-14-7-5-4-6-8-14)21(2,3)19-18(15)20(25)27-26-19/h4-11H,12H2,1-3H3
InChIKeyNOVWGWCYGHITBG-UHFFFAOYSA-N
XLogP6.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 56.18
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-methoxyphenyl)-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
CID 1151127
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 621944
2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 1108487
4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide
CID 171038414
4,4,7-trimethyl-5-[[4-[(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methyl]phenyl]methyl]dithiolo[3,4-c]quinoline-1-thione
CID 5051992
1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 3790576
8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide
CID 2327200
1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one
CID 3576765
2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 1105469
(3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
CID 3119248
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 2272413
1-(2-chloro-4-methylphenyl)-3-phenoxypropan-2-one
CID 106865437

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The IUPAC name of 2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (CID 1116081) is 2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.
What is the SMILES notation for 2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The canonical SMILES for 2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is Cc1ccc2c(c1)N(C(=O)COc1ccccc1)C(C)(C)c1ssc(=S)c1-2.
What is the InChIKey of 2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The InChIKey is NOVWGWCYGHITBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S3/c1-13-9-10-15-16(11-13)22(17(23)12-24-14-7-5-4-6-8-14)21(2,3)19-18(15)20(25)27-26-19/h4-11H,12H2,1-3H3.
What are the key properties of 2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone has a molecular weight of 413.59 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is sourced from PubChem (CID 1116081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).