1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea

C25H23N5O3S — CID 118715100

IUPAC1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea
SMILESCCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccccc1O
InChIInChI=1S/C25H23N5O3S/c1-2-19-21(10-7-13-26-19)33-22-14-18(34-23-11-5-6-12-27-23)16-28-24(22)30-25(32)29-15-17-8-3-4-9-20(17)31/h3-14,16,31H,2,15H2,1H3,(H2,28,29,30,32)
InChIKeyGCWBKOZBTHYDAH-UHFFFAOYSA-N
MW473.56 g/mol
LogP5.40
Rot. Bonds8

About 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea

1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea (PubChem CID 118715100) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea
PubChem CID118715100
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea
SMILESCCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccccc1O
InChIInChI=1S/C25H23N5O3S/c1-2-19-21(10-7-13-26-19)33-22-14-18(34-23-11-5-6-12-27-23)16-28-24(22)30-25(32)29-15-17-8-3-4-9-20(17)31/h3-14,16,31H,2,15H2,1H3,(H2,28,29,30,32)
InChIKeyGCWBKOZBTHYDAH-UHFFFAOYSA-N
XLogP5.40
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea (CID 118715100) is 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea is CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccccc1O.
What is the InChIKey of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea?
The InChIKey is GCWBKOZBTHYDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-2-19-21(10-7-13-26-19)33-22-14-18(34-23-11-5-6-12-27-23)16-28-24(22)30-25(32)29-15-17-8-3-4-9-20(17)31/h3-14,16,31H,2,15H2,1H3,(H2,28,29,30,32).
What are the key properties of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea?
1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea has a molecular weight of 473.56 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(2-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 118715100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).