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

C22H16F2N2OS2 — CID 2746701

IUPAC2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccc(F)c(F)c2)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C22H16F2N2OS2/c23-16-8-7-13(10-17(16)24)19(27)12-29-22-15(11-25)21(20-6-3-9-28-20)14-4-1-2-5-18(14)26-22/h3,6-10H,1-2,4-5,12H2
InChIKeyRTGMYCXSMRSKHL-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.81
Rot. Bonds5

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

2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2746701) has the molecular formula C22H16F2N2OS2 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2746701
Molecular FormulaC22H16F2N2OS2
Molecular Weight426.51 g/mol
Exact Mass426.07
IUPAC Name2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccc(F)c(F)c2)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C22H16F2N2OS2/c23-16-8-7-13(10-17(16)24)19(27)12-29-22-15(11-25)21(20-6-3-9-28-20)14-4-1-2-5-18(14)26-22/h3,6-10H,1-2,4-5,12H2
InChIKeyRTGMYCXSMRSKHL-UHFFFAOYSA-N
XLogP5.81
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 2746701) is 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCC(=O)c2ccc(F)c(F)c2)nc2c(c1-c1cccs1)CCCC2.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is RTGMYCXSMRSKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2OS2/c23-16-8-7-13(10-17(16)24)19(27)12-29-22-15(11-25)21(20-6-3-9-28-20)14-4-1-2-5-18(14)26-22/h3,6-10H,1-2,4-5,12H2.
What are the key properties of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 426.51 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2746701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).