2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

C19H19N3OS4 — CID 2869858

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
SMILESCc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nccn1C
InChIInChI=1S/C19H19N3OS4/c1-11-5-6-13-12(9-11)15-16(26-27-17(15)24)19(2,3)22(13)14(23)10-25-18-20-7-8-21(18)4/h5-9H,10H2,1-4H3
InChIKeyKONRNEJUGOCXEM-UHFFFAOYSA-N
MW433.65 g/mol
LogP5.62
Rot. Bonds3

About 2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (PubChem CID 2869858) has the molecular formula C19H19N3OS4 and a molecular weight of 433.65 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
PubChem CID2869858
Molecular FormulaC19H19N3OS4
Molecular Weight433.65 g/mol
Exact Mass433.04
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
SMILESCc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nccn1C
InChIInChI=1S/C19H19N3OS4/c1-11-5-6-13-12(9-11)15-16(26-27-17(15)24)19(2,3)22(13)14(23)10-25-18-20-7-8-21(18)4/h5-9H,10H2,1-4H3
InChIKeyKONRNEJUGOCXEM-UHFFFAOYSA-N
XLogP5.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.65
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (CID 2869858) is 2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nccn1C.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The InChIKey is KONRNEJUGOCXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS4/c1-11-5-6-13-12(9-11)15-16(26-27-17(15)24)19(2,3)22(13)14(23)10-25-18-20-7-8-21(18)4/h5-9H,10H2,1-4H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone has a molecular weight of 433.65 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is sourced from PubChem (CID 2869858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).