2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile

C20H23N3O2S — CID 645085

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
SMILESCCOc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1
InChIInChI=1S/C20H23N3O2S/c1-2-25-17-7-8-18-15(12-17)11-16(13-21)20(22-18)26-14-19(24)23-9-5-3-4-6-10-23/h7-8,11-12H,2-6,9-10,14H2,1H3
InChIKeyOMONPLZBCRLONR-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.00
Rot. Bonds5

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile (PubChem CID 645085) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
PubChem CID645085
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
SMILESCCOc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1
InChIInChI=1S/C20H23N3O2S/c1-2-25-17-7-8-18-15(12-17)11-16(13-21)20(22-18)26-14-19(24)23-9-5-3-4-6-10-23/h7-8,11-12H,2-6,9-10,14H2,1H3
InChIKeyOMONPLZBCRLONR-UHFFFAOYSA-N
XLogP4.00
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile (CID 645085) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile is CCOc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile?
The InChIKey is OMONPLZBCRLONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-2-25-17-7-8-18-15(12-17)11-16(13-21)20(22-18)26-14-19(24)23-9-5-3-4-6-10-23/h7-8,11-12H,2-6,9-10,14H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile has a molecular weight of 369.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 645085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).