diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C30H27F4N5O6S2 — CID 5052902

About diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5052902) has the molecular formula C30H27F4N5O6S2 and a molecular weight of 693.70 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 5052902
• Molecular Formula: C30H27F4N5O6S2
• Molecular Weight: 693.70 g/mol
• Exact Mass: 693.13
• IUPAC Name: diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2cccc(C(F)(F)F)c2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C30H27F4N5O6S2/c1-4-44-27(42)23-16(3)24(28(43)45-5-2)47-26(23)36-22(40)15-46-29-38-37-21(14-35-25(41)19-11-6-7-12-20(19)31)39(29)18-10-8-9-17(13-18)30(32,33)34/h6-13H,4-5,14-15H2,1-3H3,(H,35,41)(H,36,40)
• InChIKey: VBNYGRMVPQUCET-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 5052902) is diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2cccc(C(F)(F)F)c2)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is VBNYGRMVPQUCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O6S2/c1-4-44-27(42)23-16(3)24(28(43)45-5-2)47-26(23)36-22(40)15-46-29-38-37-21(14-35-25(41)19-11-6-7-12-20(19)31)39(29)18-10-8-9-17(13-18)30(32,33)34/h6-13H,4-5,14-15H2,1-3H3,(H,35,41)(H,36,40).

What are the key properties of diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 693.70 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5052902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).