2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H18N2OS — CID 7439440

IUPAC2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1S[C@H]1CCc3ccccc3C1=O)CCCC2
InChIInChI=1S/C20H18N2OS/c21-12-15-11-14-6-2-4-8-17(14)22-20(15)24-18-10-9-13-5-1-3-7-16(13)19(18)23/h1,3,5,7,11,18H,2,4,6,8-10H2/t18-/m0/s1
InChIKeyPDGBFNZTPAOWIM-SFHVURJKSA-N
MW334.44 g/mol
LogP4.12
Rot. Bonds2

About 2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 7439440) has the molecular formula C20H18N2OS and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID7439440
Molecular FormulaC20H18N2OS
Molecular Weight334.44 g/mol
Exact Mass334.11
IUPAC Name2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1S[C@H]1CCc3ccccc3C1=O)CCCC2
InChIInChI=1S/C20H18N2OS/c21-12-15-11-14-6-2-4-8-17(14)22-20(15)24-18-10-9-13-5-1-3-7-16(13)19(18)23/h1,3,5,7,11,18H,2,4,6,8-10H2/t18-/m0/s1
InChIKeyPDGBFNZTPAOWIM-SFHVURJKSA-N
XLogP4.12
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 7439440) is 2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1S[C@H]1CCc3ccccc3C1=O)CCCC2.
What is the InChIKey of 2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PDGBFNZTPAOWIM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N2OS/c21-12-15-11-14-6-2-4-8-17(14)22-20(15)24-18-10-9-13-5-1-3-7-16(13)19(18)23/h1,3,5,7,11,18H,2,4,6,8-10H2/t18-/m0/s1.
What are the key properties of 2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 334.44 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 7439440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).