6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one

C24H25NO4S — CID 50915296

IUPAC6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one
SMILESCC(C)(O)C#Cc1ccc2[nH]c(=O)c(-c3cccs3)c(OCC3CCOCC3)c2c1
InChIInChI=1S/C24H25NO4S/c1-24(2,27)10-7-16-5-6-19-18(14-16)22(29-15-17-8-11-28-12-9-17)21(23(26)25-19)20-4-3-13-30-20/h3-6,13-14,17,27H,8-9,11-12,15H2,1-2H3,(H,25,26)
InChIKeyGTWVBACDIAKLRV-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.18
Rot. Bonds4

About 6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one

6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one (PubChem CID 50915296) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is 6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one
PubChem CID50915296
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one
SMILESCC(C)(O)C#Cc1ccc2[nH]c(=O)c(-c3cccs3)c(OCC3CCOCC3)c2c1
InChIInChI=1S/C24H25NO4S/c1-24(2,27)10-7-16-5-6-19-18(14-16)22(29-15-17-8-11-28-12-9-17)21(23(26)25-19)20-4-3-13-30-20/h3-6,13-14,17,27H,8-9,11-12,15H2,1-2H3,(H,25,26)
InChIKeyGTWVBACDIAKLRV-UHFFFAOYSA-N
XLogP4.18
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
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 6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
The IUPAC name of 6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one (CID 50915296) is 6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one.
What is the SMILES notation for 6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
The canonical SMILES for 6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one is CC(C)(O)C#Cc1ccc2[nH]c(=O)c(-c3cccs3)c(OCC3CCOCC3)c2c1.
What is the InChIKey of 6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
The InChIKey is GTWVBACDIAKLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-24(2,27)10-7-16-5-6-19-18(14-16)22(29-15-17-8-11-28-12-9-17)21(23(26)25-19)20-4-3-13-30-20/h3-6,13-14,17,27H,8-9,11-12,15H2,1-2H3,(H,25,26).
What are the key properties of 6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one has a molecular weight of 423.53 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-3-methylbut-1-ynyl)-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one is sourced from PubChem (CID 50915296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).