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

C24H17FN4O3S — CID 144759118

IUPAC1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
SMILESCOc1ccc(-c2ccc(F)nc2)cc1-n1c(=O)ccc2cc(SNc3ccon3)ccc21
InChIInChI=1S/C24H17FN4O3S/c1-31-21-7-2-15(17-3-8-22(25)26-14-17)13-20(21)29-19-6-5-18(12-16(19)4-9-24(29)30)33-28-23-10-11-32-27-23/h2-14H,1H3,(H,27,28)
InChIKeyKOYPMLGGMDYHBS-UHFFFAOYSA-N
MW460.49 g/mol
LogP5.31
Rot. Bonds6

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

1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one (PubChem CID 144759118) has the molecular formula C24H17FN4O3S and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one.

Molecular Properties

Compound Name1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
PubChem CID144759118
Molecular FormulaC24H17FN4O3S
Molecular Weight460.49 g/mol
Exact Mass460.10
IUPAC Name1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
SMILESCOc1ccc(-c2ccc(F)nc2)cc1-n1c(=O)ccc2cc(SNc3ccon3)ccc21
InChIInChI=1S/C24H17FN4O3S/c1-31-21-7-2-15(17-3-8-22(25)26-14-17)13-20(21)29-19-6-5-18(12-16(19)4-9-24(29)30)33-28-23-10-11-32-27-23/h2-14H,1H3,(H,27,28)
InChIKeyKOYPMLGGMDYHBS-UHFFFAOYSA-N
XLogP5.31
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one?
The IUPAC name of 1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one (CID 144759118) is 1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one.
What is the SMILES notation for 1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one?
The canonical SMILES for 1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one is COc1ccc(-c2ccc(F)nc2)cc1-n1c(=O)ccc2cc(SNc3ccon3)ccc21.
What is the InChIKey of 1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one?
The InChIKey is KOYPMLGGMDYHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O3S/c1-31-21-7-2-15(17-3-8-22(25)26-14-17)13-20(21)29-19-6-5-18(12-16(19)4-9-24(29)30)33-28-23-10-11-32-27-23/h2-14H,1H3,(H,27,28).
What are the key properties of 1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one?
1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one has a molecular weight of 460.49 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one is sourced from PubChem (CID 144759118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).