3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea

C22H23FN2O4S — CID 86874154

About 3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea

3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea (PubChem CID 86874154) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is 3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea
• PubChem CID: 86874154
• Molecular Formula: C22H23FN2O4S
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.14
• IUPAC Name: 3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea
• SMILES: COc1cc(C)ccc1Oc1ccc(F)cc1NC(=O)N(CCO)Cc1ccsc1
• InChI: InChI=1S/C22H23FN2O4S/c1-15-3-5-20(21(11-15)28-2)29-19-6-4-17(23)12-18(19)24-22(27)25(8-9-26)13-16-7-10-30-14-16/h3-7,10-12,14,26H,8-9,13H2,1-2H3,(H,24,27)
• InChIKey: ZVARVFYGIZYANF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea?

The IUPAC name of 3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea (CID 86874154) is 3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea.

What is the SMILES notation for 3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea?

The canonical SMILES for 3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea is COc1cc(C)ccc1Oc1ccc(F)cc1NC(=O)N(CCO)Cc1ccsc1.

What is the InChIKey of 3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea?

The InChIKey is ZVARVFYGIZYANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-15-3-5-20(21(11-15)28-2)29-19-6-4-17(23)12-18(19)24-22(27)25(8-9-26)13-16-7-10-30-14-16/h3-7,10-12,14,26H,8-9,13H2,1-2H3,(H,24,27).

What are the key properties of 3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea?

3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea has a molecular weight of 430.50 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 86874154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).