1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea

C26H25ClN2O2S — CID 18688796

IUPAC1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea
SMILESCCc1cccc(CC)c1NC(=O)Nc1oc2ccc(Cl)cc2c1-c1ccccc1SC
InChIInChI=1S/C26H25ClN2O2S/c1-4-16-9-8-10-17(5-2)24(16)28-26(30)29-25-23(19-11-6-7-12-22(19)32-3)20-15-18(27)13-14-21(20)31-25/h6-15H,4-5H2,1-3H3,(H2,28,29,30)
InChIKeyIYYVIYPOOSYQNY-UHFFFAOYSA-N
MW465.02 g/mol
LogP8.24
Rot. Bonds6

About 1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea

1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea (PubChem CID 18688796) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is 1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea.

Molecular Properties

Compound Name1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea
PubChem CID18688796
Molecular FormulaC26H25ClN2O2S
Molecular Weight465.02 g/mol
Exact Mass464.13
IUPAC Name1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea
SMILESCCc1cccc(CC)c1NC(=O)Nc1oc2ccc(Cl)cc2c1-c1ccccc1SC
InChIInChI=1S/C26H25ClN2O2S/c1-4-16-9-8-10-17(5-2)24(16)28-26(30)29-25-23(19-11-6-7-12-22(19)32-3)20-15-18(27)13-14-21(20)31-25/h6-15H,4-5H2,1-3H3,(H2,28,29,30)
InChIKeyIYYVIYPOOSYQNY-UHFFFAOYSA-N
XLogP8.24
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea?
The IUPAC name of 1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea (CID 18688796) is 1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea.
What is the SMILES notation for 1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea?
The canonical SMILES for 1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea is CCc1cccc(CC)c1NC(=O)Nc1oc2ccc(Cl)cc2c1-c1ccccc1SC.
What is the InChIKey of 1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea?
The InChIKey is IYYVIYPOOSYQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-4-16-9-8-10-17(5-2)24(16)28-26(30)29-25-23(19-11-6-7-12-22(19)32-3)20-15-18(27)13-14-21(20)31-25/h6-15H,4-5H2,1-3H3,(H2,28,29,30).
What are the key properties of 1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea?
1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea has a molecular weight of 465.02 g/mol, XLogP of 8.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea is sourced from PubChem (CID 18688796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).