2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C19H25N3OS — CID 78831177

IUPAC2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(=O)N1CCCCCCC1)CCCC2
InChIInChI=1S/C19H25N3OS/c20-13-16-12-15-8-4-5-9-17(15)21-19(16)24-14-18(23)22-10-6-2-1-3-7-11-22/h12H,1-11,14H2
InChIKeyAQGJAZXMZCUQPL-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.72
Rot. Bonds3

About 2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 78831177) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID78831177
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(=O)N1CCCCCCC1)CCCC2
InChIInChI=1S/C19H25N3OS/c20-13-16-12-15-8-4-5-9-17(15)21-19(16)24-14-18(23)22-10-6-2-1-3-7-11-22/h12H,1-11,14H2
InChIKeyAQGJAZXMZCUQPL-UHFFFAOYSA-N
XLogP3.72
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 78831177) is 2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1SCC(=O)N1CCCCCCC1)CCCC2.
What is the InChIKey of 2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is AQGJAZXMZCUQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c20-13-16-12-15-8-4-5-9-17(15)21-19(16)24-14-18(23)22-10-6-2-1-3-7-11-22/h12H,1-11,14H2.
What are the key properties of 2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 343.50 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 78831177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).