2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide

C25H23N3OS — CID 1230644

IUPAC2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide
SMILESC[C@H]1CCc2nc(SCC(=O)N(c3ccccc3)c3ccccc3)c(C#N)cc2C1
InChIInChI=1S/C25H23N3OS/c1-18-12-13-23-19(14-18)15-20(16-26)25(27-23)30-17-24(29)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,15,18H,12-14,17H2,1H3/t18-/m0/s1
InChIKeyFXGGJYDWLKDKKS-SFHVURJKSA-N
MW413.55 g/mol
LogP5.54
Rot. Bonds5

About 2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide

2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide (PubChem CID 1230644) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide
PubChem CID1230644
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide
SMILESC[C@H]1CCc2nc(SCC(=O)N(c3ccccc3)c3ccccc3)c(C#N)cc2C1
InChIInChI=1S/C25H23N3OS/c1-18-12-13-23-19(14-18)15-20(16-26)25(27-23)30-17-24(29)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,15,18H,12-14,17H2,1H3/t18-/m0/s1
InChIKeyFXGGJYDWLKDKKS-SFHVURJKSA-N
XLogP5.54
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide (CID 1230644) is 2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide is C[C@H]1CCc2nc(SCC(=O)N(c3ccccc3)c3ccccc3)c(C#N)cc2C1.
What is the InChIKey of 2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide?
The InChIKey is FXGGJYDWLKDKKS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-18-12-13-23-19(14-18)15-20(16-26)25(27-23)30-17-24(29)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,15,18H,12-14,17H2,1H3/t18-/m0/s1.
What are the key properties of 2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide?
2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide has a molecular weight of 413.55 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 1230644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).