ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate

C25H19F3N4O4S2 — CID 5209207

About ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 5209207) has the molecular formula C25H19F3N4O4S2 and a molecular weight of 560.58 g/mol. Its IUPAC name is ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
• PubChem CID: 5209207
• Molecular Formula: C25H19F3N4O4S2
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.08
• IUPAC Name: ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)c(C#N)c1C
• InChI: InChI=1S/C25H19F3N4O4S2/c1-4-36-24(34)21-13(2)16(10-29)23(38-21)32-20(33)12-37-22-17(11-30)18(25(26,27)28)9-19(31-22)14-5-7-15(35-3)8-6-14/h5-9H,4,12H2,1-3H3,(H,32,33)
• InChIKey: OMOSHZUZKWOIGJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 125.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?

The IUPAC name of ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 5209207) is ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.

What is the SMILES notation for ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?

The canonical SMILES for ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)c(C#N)c1C.

What is the InChIKey of ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?

The InChIKey is OMOSHZUZKWOIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4S2/c1-4-36-24(34)21-13(2)16(10-29)23(38-21)32-20(33)12-37-22-17(11-30)18(25(26,27)28)9-19(31-22)14-5-7-15(35-3)8-6-14/h5-9H,4,12H2,1-3H3,(H,32,33).

What are the key properties of ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?

ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 560.58 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 5209207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).