2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C24H28N4OS2 — CID 2394755

IUPAC2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCCc2ccccc21
InChIInChI=1S/C24H28N4OS2/c29-23(27-14-6-9-18-8-4-5-13-21(18)27)17-31-24-26-25-22(16-20-12-7-15-30-20)28(24)19-10-2-1-3-11-19/h4-5,7-8,12-13,15,19H,1-3,6,9-11,14,16-17H2
InChIKeyXUIWGUHQGQKLQD-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.51
Rot. Bonds6

About 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 2394755) has the molecular formula C24H28N4OS2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID2394755
Molecular FormulaC24H28N4OS2
Molecular Weight452.65 g/mol
Exact Mass452.17
IUPAC Name2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCCc2ccccc21
InChIInChI=1S/C24H28N4OS2/c29-23(27-14-6-9-18-8-4-5-13-21(18)27)17-31-24-26-25-22(16-20-12-7-15-30-20)28(24)19-10-2-1-3-11-19/h4-5,7-8,12-13,15,19H,1-3,6,9-11,14,16-17H2
InChIKeyXUIWGUHQGQKLQD-UHFFFAOYSA-N
XLogP5.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 2394755) is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCCc2ccccc21.
What is the InChIKey of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is XUIWGUHQGQKLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS2/c29-23(27-14-6-9-18-8-4-5-13-21(18)27)17-31-24-26-25-22(16-20-12-7-15-30-20)28(24)19-10-2-1-3-11-19/h4-5,7-8,12-13,15,19H,1-3,6,9-11,14,16-17H2.
What are the key properties of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 452.65 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 2394755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).