2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H18N2OS2 — CID 46838818

IUPAC2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1ccsc1)CCCC2
InChIInChI=1S/C22H18N2OS2/c23-12-18-21(16-10-11-26-13-16)17-8-4-5-9-19(17)24-22(18)27-14-20(25)15-6-2-1-3-7-15/h1-3,6-7,10-11,13H,4-5,8-9,14H2
InChIKeyDVJXKFMYASKDOH-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.54
Rot. Bonds5

About 2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 46838818) has the molecular formula C22H18N2OS2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID46838818
Molecular FormulaC22H18N2OS2
Molecular Weight390.53 g/mol
Exact Mass390.09
IUPAC Name2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1ccsc1)CCCC2
InChIInChI=1S/C22H18N2OS2/c23-12-18-21(16-10-11-26-13-16)17-8-4-5-9-19(17)24-22(18)27-14-20(25)15-6-2-1-3-7-15/h1-3,6-7,10-11,13H,4-5,8-9,14H2
InChIKeyDVJXKFMYASKDOH-UHFFFAOYSA-N
XLogP5.54
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 46838818) is 2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1ccsc1)CCCC2.
What is the InChIKey of 2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DVJXKFMYASKDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS2/c23-12-18-21(16-10-11-26-13-16)17-8-4-5-9-19(17)24-22(18)27-14-20(25)15-6-2-1-3-7-15/h1-3,6-7,10-11,13H,4-5,8-9,14H2.
What are the key properties of 2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 390.53 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 46838818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).