3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea

C25H23N3O4S — CID 1454918

About 3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea

3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea (PubChem CID 1454918) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea
• PubChem CID: 1454918
• Molecular Formula: C25H23N3O4S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.14
• IUPAC Name: 3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea
• SMILES: Cc1ccc(NC(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
• InChI: InChI=1S/C25H23N3O4S/c1-16-4-6-19(7-5-16)26-25(30)28(15-20-3-2-10-33-20)14-18-11-17-12-22-23(32-9-8-31-22)13-21(17)27-24(18)29/h2-7,10-13H,8-9,14-15H2,1H3,(H,26,30)(H,27,29)
• InChIKey: FCXNQKVPKLDTDE-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea?

The IUPAC name of 3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea (CID 1454918) is 3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea.

What is the SMILES notation for 3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea?

The canonical SMILES for 3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea is Cc1ccc(NC(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1.

What is the InChIKey of 3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea?

The InChIKey is FCXNQKVPKLDTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-16-4-6-19(7-5-16)26-25(30)28(15-20-3-2-10-33-20)14-18-11-17-12-22-23(32-9-8-31-22)13-21(17)27-24(18)29/h2-7,10-13H,8-9,14-15H2,1H3,(H,26,30)(H,27,29).

What are the key properties of 3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea?

3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea has a molecular weight of 461.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 1454918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).