(6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C24H25N3S2 — CID 1005255

IUPAC(6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)[C@H]1CCc2nc(SCc3ccccn3)c(C#N)c(-c3cccs3)c2C1
InChIInChI=1S/C24H25N3S2/c1-24(2,3)16-9-10-20-18(13-16)22(21-8-6-12-28-21)19(14-25)23(27-20)29-15-17-7-4-5-11-26-17/h4-8,11-12,16H,9-10,13,15H2,1-3H3/t16-/m0/s1
InChIKeyFDPZALKHHMSFIB-INIZCTEOSA-N
MW419.62 g/mol
LogP6.52
Rot. Bonds4

About (6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1005255) has the molecular formula C24H25N3S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1005255
Molecular FormulaC24H25N3S2
Molecular Weight419.62 g/mol
Exact Mass419.15
IUPAC Name(6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)[C@H]1CCc2nc(SCc3ccccn3)c(C#N)c(-c3cccs3)c2C1
InChIInChI=1S/C24H25N3S2/c1-24(2,3)16-9-10-20-18(13-16)22(21-8-6-12-28-21)19(14-25)23(27-20)29-15-17-7-4-5-11-26-17/h4-8,11-12,16H,9-10,13,15H2,1-3H3/t16-/m0/s1
InChIKeyFDPZALKHHMSFIB-INIZCTEOSA-N
XLogP6.52
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1005255) is (6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(C)(C)[C@H]1CCc2nc(SCc3ccccn3)c(C#N)c(-c3cccs3)c2C1.
What is the InChIKey of (6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FDPZALKHHMSFIB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25N3S2/c1-24(2,3)16-9-10-20-18(13-16)22(21-8-6-12-28-21)19(14-25)23(27-20)29-15-17-7-4-5-11-26-17/h4-8,11-12,16H,9-10,13,15H2,1-3H3/t16-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 419.62 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1005255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).