2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H17BrN2OS2 — CID 2268945

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccc(Br)cc2)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C22H17BrN2OS2/c23-15-9-7-14(8-10-15)19(26)13-28-22-17(12-24)21(20-6-3-11-27-20)16-4-1-2-5-18(16)25-22/h3,6-11H,1-2,4-5,13H2
InChIKeyDAANJVFXWUBCFJ-UHFFFAOYSA-N
MW469.43 g/mol
LogP6.30
Rot. Bonds5

About 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2268945) has the molecular formula C22H17BrN2OS2 and a molecular weight of 469.43 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2268945
Molecular FormulaC22H17BrN2OS2
Molecular Weight469.43 g/mol
Exact Mass468.00
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccc(Br)cc2)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C22H17BrN2OS2/c23-15-9-7-14(8-10-15)19(26)13-28-22-17(12-24)21(20-6-3-11-27-20)16-4-1-2-5-18(16)25-22/h3,6-11H,1-2,4-5,13H2
InChIKeyDAANJVFXWUBCFJ-UHFFFAOYSA-N
XLogP6.30
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 2268945) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCC(=O)c2ccc(Br)cc2)nc2c(c1-c1cccs1)CCCC2.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DAANJVFXWUBCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2OS2/c23-15-9-7-14(8-10-15)19(26)13-28-22-17(12-24)21(20-6-3-11-27-20)16-4-1-2-5-18(16)25-22/h3,6-11H,1-2,4-5,13H2.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 469.43 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2268945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).