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

C20H16N2O3S3 — CID 2857235

IUPAC(4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2c3ccc([N+](=O)[O-])cc3-c3c(ssc3=S)C2(C)C)c1
InChIInChI=1S/C20H16N2O3S3/c1-11-5-4-6-12(9-11)18(23)21-15-8-7-13(22(24)25)10-14(15)16-17(20(21,2)3)27-28-19(16)26/h4-10H,1-3H3
InChIKeySUBDQGTUZYCOEV-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.32
Rot. Bonds2

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

(4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone (PubChem CID 2857235) has the molecular formula C20H16N2O3S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is (4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone
PubChem CID2857235
Molecular FormulaC20H16N2O3S3
Molecular Weight428.56 g/mol
Exact Mass428.03
IUPAC Name(4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2c3ccc([N+](=O)[O-])cc3-c3c(ssc3=S)C2(C)C)c1
InChIInChI=1S/C20H16N2O3S3/c1-11-5-4-6-12(9-11)18(23)21-15-8-7-13(22(24)25)10-14(15)16-17(20(21,2)3)27-28-19(16)26/h4-10H,1-3H3
InChIKeySUBDQGTUZYCOEV-UHFFFAOYSA-N
XLogP6.32
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone
CID 1102979
2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 1108487
(3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
CID 997432
2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 2869858
2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one
CID 3370833
1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one
CID 3576765
(3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone
CID 2857133
1-methyl-3-nitrobenzene
CID 7422
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
3-(2-methyl-5-nitrophenyl)benzoic acid
CID 82039488
(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8013758

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone?
The IUPAC name of (4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone (CID 2857235) is (4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone.
What is the SMILES notation for (4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone?
The canonical SMILES for (4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2c3ccc([N+](=O)[O-])cc3-c3c(ssc3=S)C2(C)C)c1.
What is the InChIKey of (4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone?
The InChIKey is SUBDQGTUZYCOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S3/c1-11-5-4-6-12(9-11)18(23)21-15-8-7-13(22(24)25)10-14(15)16-17(20(21,2)3)27-28-19(16)26/h4-10H,1-3H3.
What are the key properties of (4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone?
(4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone has a molecular weight of 428.56 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-8-nitro-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methylphenyl)methanone is sourced from PubChem (CID 2857235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).