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

C20H21N5O3S — CID 118715096

IUPAC1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(2-hydroxyethyl)urea
SMILESCCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCCO
InChIInChI=1S/C20H21N5O3S/c1-2-15-16(6-5-9-21-15)28-17-12-14(29-18-7-3-4-8-22-18)13-24-19(17)25-20(27)23-10-11-26/h3-9,12-13,26H,2,10-11H2,1H3,(H2,23,24,25,27)
InChIKeyNSMYFNIFGQYCJB-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.49
Rot. Bonds8

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

1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(2-hydroxyethyl)urea (PubChem CID 118715096) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(2-hydroxyethyl)urea
PubChem CID118715096
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(2-hydroxyethyl)urea
SMILESCCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCCO
InChIInChI=1S/C20H21N5O3S/c1-2-15-16(6-5-9-21-15)28-17-12-14(29-18-7-3-4-8-22-18)13-24-19(17)25-20(27)23-10-11-26/h3-9,12-13,26H,2,10-11H2,1H3,(H2,23,24,25,27)
InChIKeyNSMYFNIFGQYCJB-UHFFFAOYSA-N
XLogP3.49
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-hydroxyethyl)urea?
The IUPAC name of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(2-hydroxyethyl)urea (CID 118715096) is 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(2-hydroxyethyl)urea is CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCCO.
What is the InChIKey of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(2-hydroxyethyl)urea?
The InChIKey is NSMYFNIFGQYCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-2-15-16(6-5-9-21-15)28-17-12-14(29-18-7-3-4-8-22-18)13-24-19(17)25-20(27)23-10-11-26/h3-9,12-13,26H,2,10-11H2,1H3,(H2,23,24,25,27).
What are the key properties of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(2-hydroxyethyl)urea?
1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(2-hydroxyethyl)urea has a molecular weight of 411.49 g/mol, XLogP of 3.49, 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-hydroxyethyl)urea is sourced from PubChem (CID 118715096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).