ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate

C29H19F3N6O4S2 — CID 46368564

About ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 46368564) has the molecular formula C29H19F3N6O4S2 and a molecular weight of 636.64 g/mol. Its IUPAC name is ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 46368564
• Molecular Formula: C29H19F3N6O4S2
• Molecular Weight: 636.64 g/mol
• Exact Mass: 636.09
• IUPAC Name: ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2nc(NC(=O)c3ccc(NC(=O)c4cc5nc(-c6cccs6)cc(C(F)(F)F)n5n4)cc3)sc2c1
• InChI: InChI=1S/C29H19F3N6O4S2/c1-2-42-27(41)16-7-10-18-22(12-16)44-28(35-18)36-25(39)15-5-8-17(9-6-15)33-26(40)20-14-24-34-19(21-4-3-11-43-21)13-23(29(30,31)32)38(24)37-20/h3-14H,2H2,1H3,(H,33,40)(H,35,36,39)
• InChIKey: FPRFDTDQPHPWIB-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.64
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 46368564) is ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3ccc(NC(=O)c4cc5nc(-c6cccs6)cc(C(F)(F)F)n5n4)cc3)sc2c1.

What is the InChIKey of ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?

The InChIKey is FPRFDTDQPHPWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N6O4S2/c1-2-42-27(41)16-7-10-18-22(12-16)44-28(35-18)36-25(39)15-5-8-17(9-6-15)33-26(40)20-14-24-34-19(21-4-3-11-43-21)13-23(29(30,31)32)38(24)37-20/h3-14H,2H2,1H3,(H,33,40)(H,35,36,39).

What are the key properties of ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?

ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 636.64 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 46368564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).