ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C35H34ClN5O3S — CID 123724875

About ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123724875) has the molecular formula C35H34ClN5O3S and a molecular weight of 640.21 g/mol. Its IUPAC name is ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 123724875
• Molecular Formula: C35H34ClN5O3S
• Molecular Weight: 640.21 g/mol
• Exact Mass: 639.21
• IUPAC Name: ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cnc5c(CC)cnn5c4)c3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C35H34ClN5O3S/c1-7-21-18-39-41-19-24(17-38-32(21)41)26-16-23(13-14-37-26)33-40-27-15-20(3)28(30(34(42)43-8-2)44-35(4,5)6)29(31(27)45-33)22-9-11-25(36)12-10-22/h9-19,30H,7-8H2,1-6H3
• InChIKey: HEFUCLHQKIWYFP-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 91.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.21
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123724875) is ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cnc5c(CC)cnn5c4)c3)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is HEFUCLHQKIWYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN5O3S/c1-7-21-18-39-41-19-24(17-38-32(21)41)26-16-23(13-14-37-26)33-40-27-15-20(3)28(30(34(42)43-8-2)44-35(4,5)6)29(31(27)45-33)22-9-11-25(36)12-10-22/h9-19,30H,7-8H2,1-6H3.

What are the key properties of ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 640.21 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-(4-chlorophenyl)-2-[2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123724875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).