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

C25H27NO3S — CID 50915294

IUPAC4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one
SMILESCC(C)(O)C#Cc1ccc2[nH]c(=O)c(-c3cccs3)c(OCC3CCCCC3)c2c1
InChIInChI=1S/C25H27NO3S/c1-25(2,28)13-12-17-10-11-20-19(15-17)23(29-16-18-7-4-3-5-8-18)22(24(27)26-20)21-9-6-14-30-21/h6,9-11,14-15,18,28H,3-5,7-8,16H2,1-2H3,(H,26,27)
InChIKeyBXRWGZSPBBGBDZ-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.34
Rot. Bonds4

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

4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one (PubChem CID 50915294) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is 4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one
PubChem CID50915294
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one
SMILESCC(C)(O)C#Cc1ccc2[nH]c(=O)c(-c3cccs3)c(OCC3CCCCC3)c2c1
InChIInChI=1S/C25H27NO3S/c1-25(2,28)13-12-17-10-11-20-19(15-17)23(29-16-18-7-4-3-5-8-18)22(24(27)26-20)21-9-6-14-30-21/h6,9-11,14-15,18,28H,3-5,7-8,16H2,1-2H3,(H,26,27)
InChIKeyBXRWGZSPBBGBDZ-UHFFFAOYSA-N
XLogP5.34
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one?
The IUPAC name of 4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one (CID 50915294) is 4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one.
What is the SMILES notation for 4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one?
The canonical SMILES for 4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one is CC(C)(O)C#Cc1ccc2[nH]c(=O)c(-c3cccs3)c(OCC3CCCCC3)c2c1.
What is the InChIKey of 4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one?
The InChIKey is BXRWGZSPBBGBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-25(2,28)13-12-17-10-11-20-19(15-17)23(29-16-18-7-4-3-5-8-18)22(24(27)26-20)21-9-6-14-30-21/h6,9-11,14-15,18,28H,3-5,7-8,16H2,1-2H3,(H,26,27).
What are the key properties of 4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one?
4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one has a molecular weight of 421.56 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethoxy)-6-(3-hydroxy-3-methylbut-1-ynyl)-3-thiophen-2-yl-1H-quinolin-2-one is sourced from PubChem (CID 50915294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).