8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide

C22H22N2O4S4 — CID 2327200

IUPAC8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide
SMILESCCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H22N2O4S4/c1-5-28-14-8-11-17-16(12-14)18-19(30-31-20(18)29)22(3,4)24(17)21(25)23-32(26,27)15-9-6-13(2)7-10-15/h6-12H,5H2,1-4H3,(H,23,25)
InChIKeyOXWKCMJSIFVWQX-UHFFFAOYSA-N
MW506.70 g/mol
LogP6.07
Rot. Bonds4

About 8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide

8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide (PubChem CID 2327200) has the molecular formula C22H22N2O4S4 and a molecular weight of 506.70 g/mol. Its IUPAC name is 8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide.

Molecular Properties

Compound Name8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide
PubChem CID2327200
Molecular FormulaC22H22N2O4S4
Molecular Weight506.70 g/mol
Exact Mass506.05
IUPAC Name8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide
SMILESCCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H22N2O4S4/c1-5-28-14-8-11-17-16(12-14)18-19(30-31-20(18)29)22(3,4)24(17)21(25)23-32(26,27)15-9-6-13(2)7-10-15/h6-12H,5H2,1-4H3,(H,23,25)
InChIKeyOXWKCMJSIFVWQX-UHFFFAOYSA-N
XLogP6.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide?
The IUPAC name of 8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide (CID 2327200) is 8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide.
What is the SMILES notation for 8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide?
The canonical SMILES for 8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide is CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide?
The InChIKey is OXWKCMJSIFVWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S4/c1-5-28-14-8-11-17-16(12-14)18-19(30-31-20(18)29)22(3,4)24(17)21(25)23-32(26,27)15-9-6-13(2)7-10-15/h6-12H,5H2,1-4H3,(H,23,25).
What are the key properties of 8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide?
8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide has a molecular weight of 506.70 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-4,4-dimethyl-N-(4-methylphenyl)sulfonyl-1-sulfanylidenedithiolo[3,4-c]quinoline-5-carboxamide is sourced from PubChem (CID 2327200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).