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

C22H15F2N3O4S2 — CID 167101678

IUPAC1-[1-[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]ethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(C)c2ccc(-c3cccc4c3S(=O)(=O)C(F)(F)C4=O)cc2)cs1
InChIInChI=1S/C22H15F2N3O4S2/c1-3-18-26-17(11-32-18)27-21(29)25-12(2)13-7-9-14(10-8-13)15-5-4-6-16-19(15)33(30,31)22(23,24)20(16)28/h1,4-12H,2H3,(H2,25,27,29)
InChIKeyWEMJUYBHEKHROB-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.24
Rot. Bonds4

About 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

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 (PubChem CID 167101678) has the molecular formula C22H15F2N3O4S2 and a molecular weight of 487.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[1-[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]ethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101678
Molecular FormulaC22H15F2N3O4S2
Molecular Weight487.51 g/mol
Exact Mass487.05
IUPAC Name1-[1-[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]ethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(C)c2ccc(-c3cccc4c3S(=O)(=O)C(F)(F)C4=O)cc2)cs1
InChIInChI=1S/C22H15F2N3O4S2/c1-3-18-26-17(11-32-18)27-21(29)25-12(2)13-7-9-14(10-8-13)15-5-4-6-16-19(15)33(30,31)22(23,24)20(16)28/h1,4-12H,2H3,(H2,25,27,29)
InChIKeyWEMJUYBHEKHROB-UHFFFAOYSA-N
XLogP4.24
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.24
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

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
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
2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide
CID 167101827
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide
CID 169223131
(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide
CID 169223185
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-[1-[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]ethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1nc(NC(=O)NC(C)c2ccc(-c3cccc4c3S(=O)(=O)C(F)(F)C4=O)cc2)cs1.
What is the InChIKey of 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?
The InChIKey is WEMJUYBHEKHROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O4S2/c1-3-18-26-17(11-32-18)27-21(29)25-12(2)13-7-9-14(10-8-13)15-5-4-6-16-19(15)33(30,31)22(23,24)20(16)28/h1,4-12H,2H3,(H2,25,27,29).
What are the key properties of 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?
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 has a molecular weight of 487.51 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167101678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).