methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H27N5O5S3 — CID 4283233

About methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4283233) has the molecular formula C31H27N5O5S3 and a molecular weight of 645.79 g/mol. Its IUPAC name is methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4283233
• Molecular Formula: C31H27N5O5S3
• Molecular Weight: 645.79 g/mol
• Exact Mass: 645.12
• IUPAC Name: methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C31H27N5O5S3/c1-19-26(30(38)41-4)28(24-11-8-16-42-24)36-29(37)25(43-31(36)32-19)17-21-18-35(22-9-6-5-7-10-22)33-27(21)20-12-14-23(15-13-20)44(39,40)34(2)3/h5-18,28H,1-4H3
• InChIKey: LEUVYQNLTXFOMN-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 115.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.79
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4283233) is methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)n2C1c1cccs1.

What is the InChIKey of methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LEUVYQNLTXFOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5S3/c1-19-26(30(38)41-4)28(24-11-8-16-42-24)36-29(37)25(43-31(36)32-19)17-21-18-35(22-9-6-5-7-10-22)33-27(21)20-12-14-23(15-13-20)44(39,40)34(2)3/h5-18,28H,1-4H3.

What are the key properties of methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 645.79 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4283233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).