2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H17N3OS2 — CID 1069275

IUPAC2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2cccs2)nc2c(c1-c1ccncc1)CCCC2
InChIInChI=1S/C21H17N3OS2/c22-12-16-20(14-7-9-23-10-8-14)15-4-1-2-5-17(15)24-21(16)27-13-18(25)19-6-3-11-26-19/h3,6-11H,1-2,4-5,13H2
InChIKeyZZKXLSKDKLWXKZ-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.93
Rot. Bonds5

About 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1069275) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1069275
Molecular FormulaC21H17N3OS2
Molecular Weight391.52 g/mol
Exact Mass391.08
IUPAC Name2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2cccs2)nc2c(c1-c1ccncc1)CCCC2
InChIInChI=1S/C21H17N3OS2/c22-12-16-20(14-7-9-23-10-8-14)15-4-1-2-5-17(15)24-21(16)27-13-18(25)19-6-3-11-26-19/h3,6-11H,1-2,4-5,13H2
InChIKeyZZKXLSKDKLWXKZ-UHFFFAOYSA-N
XLogP4.93
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2268945
2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2257715
2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 1203503
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4304195
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 25065638
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23968911
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol
CID 12005523
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide
CID 2746707
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832
6-methyl-2-phenacylsulfanyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 11988182
2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 1070004
ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 1041786

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1069275) is 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCC(=O)c2cccs2)nc2c(c1-c1ccncc1)CCCC2.
What is the InChIKey of 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ZZKXLSKDKLWXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS2/c22-12-16-20(14-7-9-23-10-8-14)15-4-1-2-5-17(15)24-21(16)27-13-18(25)19-6-3-11-26-19/h3,6-11H,1-2,4-5,13H2.
What are the key properties of 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 391.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1069275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).