[2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate

C20H17N3O5S — CID 87336427

IUPAC[2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate
SMILESCOC=CC(=O)Oc1c(Oc2ccncn2)cccc1Oc1ccccc1NS
InChIInChI=1S/C20H17N3O5S/c1-25-12-10-19(24)28-20-16(26-15-6-3-2-5-14(15)23-29)7-4-8-17(20)27-18-9-11-21-13-22-18/h2-13,23,29H,1H3
InChIKeyQRAKTCNQROFTAR-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.38
Rot. Bonds8

About [2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate

[2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate (PubChem CID 87336427) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is [2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate.

Molecular Properties

Compound Name[2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate
PubChem CID87336427
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name[2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate
SMILESCOC=CC(=O)Oc1c(Oc2ccncn2)cccc1Oc1ccccc1NS
InChIInChI=1S/C20H17N3O5S/c1-25-12-10-19(24)28-20-16(26-15-6-3-2-5-14(15)23-29)7-4-8-17(20)27-18-9-11-21-13-22-18/h2-13,23,29H,1H3
InChIKeyQRAKTCNQROFTAR-UHFFFAOYSA-N
XLogP4.38
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate?
The IUPAC name of [2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate (CID 87336427) is [2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate.
What is the SMILES notation for [2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate?
The canonical SMILES for [2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate is COC=CC(=O)Oc1c(Oc2ccncn2)cccc1Oc1ccccc1NS.
What is the InChIKey of [2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate?
The InChIKey is QRAKTCNQROFTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-25-12-10-19(24)28-20-16(26-15-6-3-2-5-14(15)23-29)7-4-8-17(20)27-18-9-11-21-13-22-18/h2-13,23,29H,1H3.
What are the key properties of [2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate?
[2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate has a molecular weight of 411.44 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate is sourced from PubChem (CID 87336427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).