1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one

C26H23N3O3S — CID 144758986

IUPAC1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
SMILESCOc1ccc(C#CC2CCCC2)cc1-n1c(=O)ccc2cc(SNc3ccon3)ccc21
InChIInChI=1S/C26H23N3O3S/c1-31-24-12-8-19(7-6-18-4-2-3-5-18)16-23(24)29-22-11-10-21(17-20(22)9-13-26(29)30)33-28-25-14-15-32-27-25/h8-18H,2-5H2,1H3,(H,27,28)
InChIKeyHRZNYJPHBOXTKS-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.65
Rot. Bonds5

About 1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one

1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one (PubChem CID 144758986) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one.

Molecular Properties

Compound Name1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
PubChem CID144758986
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
SMILESCOc1ccc(C#CC2CCCC2)cc1-n1c(=O)ccc2cc(SNc3ccon3)ccc21
InChIInChI=1S/C26H23N3O3S/c1-31-24-12-8-19(7-6-18-4-2-3-5-18)16-23(24)29-22-11-10-21(17-20(22)9-13-26(29)30)33-28-25-14-15-32-27-25/h8-18H,2-5H2,1H3,(H,27,28)
InChIKeyHRZNYJPHBOXTKS-UHFFFAOYSA-N
XLogP5.65
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one?
The IUPAC name of 1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one (CID 144758986) is 1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one.
What is the SMILES notation for 1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one?
The canonical SMILES for 1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one is COc1ccc(C#CC2CCCC2)cc1-n1c(=O)ccc2cc(SNc3ccon3)ccc21.
What is the InChIKey of 1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one?
The InChIKey is HRZNYJPHBOXTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-31-24-12-8-19(7-6-18-4-2-3-5-18)16-23(24)29-22-11-10-21(17-20(22)9-13-26(29)30)33-28-25-14-15-32-27-25/h8-18H,2-5H2,1H3,(H,27,28).
What are the key properties of 1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one?
1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one has a molecular weight of 457.56 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one is sourced from PubChem (CID 144758986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).