2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide

C22H19N3O2S2 — CID 25065638

IUPAC2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
SMILESN#Cc1c(SCC(=O)Nc2ccccc2O)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C22H19N3O2S2/c23-12-15-21(19-10-5-11-28-19)14-6-1-2-7-16(14)25-22(15)29-13-20(27)24-17-8-3-4-9-18(17)26/h3-5,8-11,26H,1-2,6-7,13H2,(H,24,27)
InChIKeyXVITUXSXODMGQQ-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.00
Rot. Bonds5

About 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide

2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide (PubChem CID 25065638) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
PubChem CID25065638
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
SMILESN#Cc1c(SCC(=O)Nc2ccccc2O)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C22H19N3O2S2/c23-12-15-21(19-10-5-11-28-19)14-6-1-2-7-16(14)25-22(15)29-13-20(27)24-17-8-3-4-9-18(17)26/h3-5,8-11,26H,1-2,6-7,13H2,(H,24,27)
InChIKeyXVITUXSXODMGQQ-UHFFFAOYSA-N
XLogP5.00
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide
CID 2746707
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2268945
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol
CID 12005523
2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 1070004
2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 3969836
ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 1041786
4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 5245224
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1069275
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005510
2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide
CID 25154950
2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 3333728

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The IUPAC name of 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide (CID 25065638) is 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide is N#Cc1c(SCC(=O)Nc2ccccc2O)nc2c(c1-c1cccs1)CCCC2.
What is the InChIKey of 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The InChIKey is XVITUXSXODMGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c23-12-15-21(19-10-5-11-28-19)14-6-1-2-7-16(14)25-22(15)29-13-20(27)24-17-8-3-4-9-18(17)26/h3-5,8-11,26H,1-2,6-7,13H2,(H,24,27).
What are the key properties of 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide has a molecular weight of 421.55 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide is sourced from PubChem (CID 25065638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).