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

C21H15N3O3S2 — CID 167101710

IUPAC1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4c3S(=O)(=O)C=C4)cc2)cs1
InChIInChI=1S/C21H15N3O3S2/c1-2-19-23-18(13-28-19)24-21(25)22-12-14-6-8-15(9-7-14)17-5-3-4-16-10-11-29(26,27)20(16)17/h1,3-11,13H,12H2,(H2,22,24,25)
InChIKeyNDDGMTSYLGEIDK-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.87
Rot. Bonds4

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

1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101710) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101710
Molecular FormulaC21H15N3O3S2
Molecular Weight421.50 g/mol
Exact Mass421.06
IUPAC Name1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4c3S(=O)(=O)C=C4)cc2)cs1
InChIInChI=1S/C21H15N3O3S2/c1-2-19-23-18(13-28-19)24-21(25)22-12-14-6-8-15(9-7-14)17-5-3-4-16-10-11-29(26,27)20(16)17/h1,3-11,13H,12H2,(H2,22,24,25)
InChIKeyNDDGMTSYLGEIDK-UHFFFAOYSA-N
XLogP3.87
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[[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-phenylphenyl)methyl]urea
CID 167101317
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101321
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea
CID 167101572
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]methyl]urea
CID 167101711
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea
CID 169223147
1-[[4-(2-Cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223202
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]cyclohexyl]methyl]urea
CID 171400976
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea
CID 171401013
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea
CID 171401033

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101710) is 1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[[4-(1,1-dioxo-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=C4)cc2)cs1.
What is the InChIKey of 1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is NDDGMTSYLGEIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c1-2-19-23-18(13-28-19)24-21(25)22-12-14-6-8-15(9-7-14)17-5-3-4-16-10-11-29(26,27)20(16)17/h1,3-11,13H,12H2,(H2,22,24,25).
What are the key properties of 1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 421.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1-dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).