ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate

C28H18ClF5N2O4S — CID 59726834

About ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate

ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate (PubChem CID 59726834) has the molecular formula C28H18ClF5N2O4S and a molecular weight of 608.97 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate
• PubChem CID: 59726834
• Molecular Formula: C28H18ClF5N2O4S
• Molecular Weight: 608.97 g/mol
• Exact Mass: 608.06
• IUPAC Name: ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc1Cl
• InChI: InChI=1S/C28H18ClF5N2O4S/c1-2-39-26(37)14-40-23-6-4-15(9-20(23)29)24-7-8-25(41-24)22-11-19(28(32,33)34)18(12-35)27(38)36(22)13-16-3-5-17(30)10-21(16)31/h3-11H,2,13-14H2,1H3
• InChIKey: MWMOJMKXHOQMHE-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 81.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.97
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate (CID 59726834) is ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc1Cl.

What is the InChIKey of ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate?

The InChIKey is MWMOJMKXHOQMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF5N2O4S/c1-2-39-26(37)14-40-23-6-4-15(9-20(23)29)24-7-8-25(41-24)22-11-19(28(32,33)34)18(12-35)27(38)36(22)13-16-3-5-17(30)10-21(16)31/h3-11H,2,13-14H2,1H3.

What are the key properties of ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate?

ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate has a molecular weight of 608.97 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate is sourced from PubChem (CID 59726834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).