3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea

C21H19N3O3S — CID 10271900

IUPAC3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea
SMILESCN(CCc1ccncc1)C(=O)Nc1ccc2c(c1)-c1ccccc1S2(=O)=O
InChIInChI=1S/C21H19N3O3S/c1-24(13-10-15-8-11-22-12-9-15)21(25)23-16-6-7-20-18(14-16)17-4-2-3-5-19(17)28(20,26)27/h2-9,11-12,14H,10,13H2,1H3,(H,23,25)
InChIKeyZJUCPWQLZWASHS-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.60
Rot. Bonds4

About 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea

3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea (PubChem CID 10271900) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea
PubChem CID10271900
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea
SMILESCN(CCc1ccncc1)C(=O)Nc1ccc2c(c1)-c1ccccc1S2(=O)=O
InChIInChI=1S/C21H19N3O3S/c1-24(13-10-15-8-11-22-12-9-15)21(25)23-16-6-7-20-18(14-16)17-4-2-3-5-19(17)28(20,26)27/h2-9,11-12,14H,10,13H2,1H3,(H,23,25)
InChIKeyZJUCPWQLZWASHS-UHFFFAOYSA-N
XLogP3.60
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea
CID 10157350
3-(4-iodophenyl)-1-methyl-1-(2-phenylethyl)urea
CID 47258233
3-(3,5-dichlorophenyl)-1-methyl-1-(2-phenylethyl)urea
CID 3596842
N'-benzyl-N,N'-dimethyl-N-(2-pyridin-4-ylethyl)oxamide
CID 108984872
2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]acetic acid
CID 60914415
1-benzyl-1-methyl-3-pyridin-4-ylurea
CID 47385426
N-(2-ethylphenyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108948933
N-(2-chlorophenyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108948946
N-(3-acetylphenyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108985626
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 108989320
1-ethyl-3-methyl-1-phenyl-3-(2-pyridin-4-ylethyl)urea
CID 108989280
N-(4-acetylphenyl)-N',2,2-trimethyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108964579

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The IUPAC name of 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea (CID 10271900) is 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea.
What is the SMILES notation for 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The canonical SMILES for 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea is CN(CCc1ccncc1)C(=O)Nc1ccc2c(c1)-c1ccccc1S2(=O)=O.
What is the InChIKey of 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The InChIKey is ZJUCPWQLZWASHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-24(13-10-15-8-11-22-12-9-15)21(25)23-16-6-7-20-18(14-16)17-4-2-3-5-19(17)28(20,26)27/h2-9,11-12,14H,10,13H2,1H3,(H,23,25).
What are the key properties of 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea?
3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea has a molecular weight of 393.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea is sourced from PubChem (CID 10271900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).