1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C21H13F2N3O4S2 — CID 169223214

IUPAC1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4c3S(=O)(=O)C(F)(F)C4=O)cc2)cs1
InChIInChI=1S/C21H13F2N3O4S2/c1-2-17-25-16(11-31-17)26-20(28)24-10-12-6-8-13(9-7-12)14-4-3-5-15-18(14)32(29,30)21(22,23)19(15)27/h1,3-9,11H,10H2,(H2,24,26,28)
InChIKeyXUONBBZOLXUWLJ-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.68
Rot. Bonds4

About 1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 169223214) has the molecular formula C21H13F2N3O4S2 and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID169223214
Molecular FormulaC21H13F2N3O4S2
Molecular Weight473.48 g/mol
Exact Mass473.03
IUPAC Name1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4c3S(=O)(=O)C(F)(F)C4=O)cc2)cs1
InChIInChI=1S/C21H13F2N3O4S2/c1-2-17-25-16(11-31-17)26-20(28)24-10-12-6-8-13(9-7-12)14-4-3-5-15-18(14)32(29,30)21(22,23)19(15)27/h1,3-9,11H,10H2,(H2,24,26,28)
InChIKeyXUONBBZOLXUWLJ-UHFFFAOYSA-N
XLogP3.68
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[(2-methyl-1,3-thiazol-4-yl)sulfamoyl]-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 140537439
1-[1-[4-(2,2-Difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]ethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101678
1-[(1S)-1-[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]ethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 171400984
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea
CID 167101364
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea
CID 167101572
1-[[4-(1,1-Dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101710
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide
CID 169223131
3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide
CID 169223257
3-[4-[[(2-Ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide
CID 169223267
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea
CID 175603974

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 169223214) is 1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc4c3S(=O)(=O)C(F)(F)C4=O)cc2)cs1.
What is the InChIKey of 1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is XUONBBZOLXUWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O4S2/c1-2-17-25-16(11-31-17)26-20(28)24-10-12-6-8-13(9-7-12)14-4-3-5-15-18(14)32(29,30)21(22,23)19(15)27/h1,3-9,11H,10H2,(H2,24,26,28).
What are the key properties of 1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 473.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 169223214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).