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

C30H30FN5O7S2 — CID 5050234

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

diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5050234) has the molecular formula C30H30FN5O7S2 and a molecular weight of 655.73 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 5050234
• Molecular Formula: C30H30FN5O7S2
• Molecular Weight: 655.73 g/mol
• Exact Mass: 655.16
• IUPAC Name: diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-c2ccccc2OC)c(C(=O)OCC)c1C
• InChI: InChI=1S/C30H30FN5O7S2/c1-5-42-28(39)24-17(3)25(29(40)43-6-2)45-27(24)33-23(37)16-44-30-35-34-22(36(30)20-13-9-10-14-21(20)41-4)15-32-26(38)18-11-7-8-12-19(18)31/h7-14H,5-6,15-16H2,1-4H3,(H,32,38)(H,33,37)
• InChIKey: RMQBCDJIOUHZEW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.73
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 5050234) is diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-c2ccccc2OC)c(C(=O)OCC)c1C.

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

The InChIKey is RMQBCDJIOUHZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O7S2/c1-5-42-28(39)24-17(3)25(29(40)43-6-2)45-27(24)33-23(37)16-44-30-35-34-22(36(30)20-13-9-10-14-21(20)41-4)15-32-26(38)18-11-7-8-12-19(18)31/h7-14H,5-6,15-16H2,1-4H3,(H,32,38)(H,33,37).

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

diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 655.73 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5050234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).