2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H28N2OS2 — CID 7439354

IUPAC2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)c1ccc(SC[C@H](O)CSc2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C23H28N2OS2/c1-23(2,3)18-8-10-20(11-9-18)27-14-19(26)15-28-22-17(13-24)12-16-6-4-5-7-21(16)25-22/h8-12,19,26H,4-7,14-15H2,1-3H3/t19-/m0/s1
InChIKeyIWSPWGAQMCGUJH-IBGZPJMESA-N
MW412.62 g/mol
LogP5.37
Rot. Bonds6

About 2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 7439354) has the molecular formula C23H28N2OS2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID7439354
Molecular FormulaC23H28N2OS2
Molecular Weight412.62 g/mol
Exact Mass412.16
IUPAC Name2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)c1ccc(SC[C@H](O)CSc2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C23H28N2OS2/c1-23(2,3)18-8-10-20(11-9-18)27-14-19(26)15-28-22-17(13-24)12-16-6-4-5-7-21(16)25-22/h8-12,19,26H,4-7,14-15H2,1-3H3/t19-/m0/s1
InChIKeyIWSPWGAQMCGUJH-IBGZPJMESA-N
XLogP5.37
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 7439354) is 2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(C)(C)c1ccc(SC[C@H](O)CSc2nc3c(cc2C#N)CCCC3)cc1.
What is the InChIKey of 2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is IWSPWGAQMCGUJH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2OS2/c1-23(2,3)18-8-10-20(11-9-18)27-14-19(26)15-28-22-17(13-24)12-16-6-4-5-7-21(16)25-22/h8-12,19,26H,4-7,14-15H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 412.62 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 7439354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).