8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide

C22H24N2OS2 — CID 74762751

IUPAC8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide
SMILESCSSc1cccc2c(C(=O)NCCc3ccccc3C(C)C)ccnc12
InChIInChI=1S/C22H24N2OS2/c1-15(2)17-8-5-4-7-16(17)11-13-24-22(25)19-12-14-23-21-18(19)9-6-10-20(21)27-26-3/h4-10,12,14-15H,11,13H2,1-3H3,(H,24,25)
InChIKeyMVLGUIDWUSMRIZ-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.70
Rot. Bonds7

About 8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide

8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide (PubChem CID 74762751) has the molecular formula C22H24N2OS2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide
PubChem CID74762751
Molecular FormulaC22H24N2OS2
Molecular Weight396.58 g/mol
Exact Mass396.13
IUPAC Name8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide
SMILESCSSc1cccc2c(C(=O)NCCc3ccccc3C(C)C)ccnc12
InChIInChI=1S/C22H24N2OS2/c1-15(2)17-8-5-4-7-16(17)11-13-24-22(25)19-12-14-23-21-18(19)9-6-10-20(21)27-26-3/h4-10,12,14-15H,11,13H2,1-3H3,(H,24,25)
InChIKeyMVLGUIDWUSMRIZ-UHFFFAOYSA-N
XLogP5.70
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide?
The IUPAC name of 8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide (CID 74762751) is 8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide?
The canonical SMILES for 8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide is CSSc1cccc2c(C(=O)NCCc3ccccc3C(C)C)ccnc12.
What is the InChIKey of 8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide?
The InChIKey is MVLGUIDWUSMRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS2/c1-15(2)17-8-5-4-7-16(17)11-13-24-22(25)19-12-14-23-21-18(19)9-6-10-20(21)27-26-3/h4-10,12,14-15H,11,13H2,1-3H3,(H,24,25).
What are the key properties of 8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide?
8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide has a molecular weight of 396.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 74762751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).