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

C21H17N3O4S2 — CID 167101711

About 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

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 (PubChem CID 167101711) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167101711
• Molecular Formula: C21H17N3O4S2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.07
• IUPAC Name: 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
• SMILES: C#Cc1nc(NC(=O)NCc2ccc(-c3cccc4c3S(=O)(=O)CC4O)cc2)cs1
• InChI: InChI=1S/C21H17N3O4S2/c1-2-19-23-18(11-29-19)24-21(26)22-10-13-6-8-14(9-7-13)15-4-3-5-16-17(25)12-30(27,28)20(15)16/h1,3-9,11,17,25H,10,12H2,(H2,22,24,26)
• InChIKey: XCTKDUIRTBNMNV-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc4c3S(=O)(=O)CC4O)cc2)cs1.

What is the InChIKey of 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?

The InChIKey is XCTKDUIRTBNMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-2-19-23-18(11-29-19)24-21(26)22-10-13-6-8-14(9-7-13)15-4-3-5-16-17(25)12-30(27,28)20(15)16/h1,3-9,11,17,25H,10,12H2,(H2,22,24,26).

What are the key properties of 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?

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 has a molecular weight of 439.52 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167101711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).