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

C24H19N3OS2 — CID 2746707

IUPAC2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CCCC3)c1
InChIInChI=1S/C24H19N3OS2/c1-2-16-7-5-8-17(13-16)26-22(28)15-30-24-19(14-25)23(21-11-6-12-29-21)18-9-3-4-10-20(18)27-24/h1,5-8,11-13H,3-4,9-10,15H2,(H,26,28)
InChIKeyZFJUUHDOHLWLQW-UHFFFAOYSA-N
MW429.57 g/mol
LogP5.27
Rot. Bonds5

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

2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide (PubChem CID 2746707) has the molecular formula C24H19N3OS2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide
PubChem CID2746707
Molecular FormulaC24H19N3OS2
Molecular Weight429.57 g/mol
Exact Mass429.10
IUPAC Name2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CCCC3)c1
InChIInChI=1S/C24H19N3OS2/c1-2-16-7-5-8-17(13-16)26-22(28)15-30-24-19(14-25)23(21-11-6-12-29-21)18-9-3-4-10-20(18)27-24/h1,5-8,11-13H,3-4,9-10,15H2,(H,26,28)
InChIKeyZFJUUHDOHLWLQW-UHFFFAOYSA-N
XLogP5.27
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(3-ethynylphenyl)acetamide?
The IUPAC name of 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide (CID 2746707) is 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide is C#Cc1cccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CCCC3)c1.
What is the InChIKey of 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide?
The InChIKey is ZFJUUHDOHLWLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3OS2/c1-2-16-7-5-8-17(13-16)26-22(28)15-30-24-19(14-25)23(21-11-6-12-29-21)18-9-3-4-10-20(18)27-24/h1,5-8,11-13H,3-4,9-10,15H2,(H,26,28).
What are the key properties of 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide?
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide has a molecular weight of 429.57 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-ethynylphenyl)acetamide is sourced from PubChem (CID 2746707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).