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

C29H27ClFN5O6S2 — CID 4093619

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

diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4093619) has the molecular formula C29H27ClFN5O6S2 and a molecular weight of 660.15 g/mol. Its IUPAC name is diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 4093619
• Molecular Formula: C29H27ClFN5O6S2
• Molecular Weight: 660.15 g/mol
• Exact Mass: 659.11
• IUPAC Name: diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cccc(Cl)c2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C29H27ClFN5O6S2/c1-4-41-27(39)23-16(3)24(28(40)42-5-2)44-26(23)33-22(37)15-43-29-35-34-21(36(29)20-11-7-9-18(30)13-20)14-32-25(38)17-8-6-10-19(31)12-17/h6-13H,4-5,14-15H2,1-3H3,(H,32,38)(H,33,37)
• InChIKey: GSVJSOKYVHTODV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.15
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 4093619) is diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cccc(Cl)c2)c(C(=O)OCC)c1C.

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

The InChIKey is GSVJSOKYVHTODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O6S2/c1-4-41-27(39)23-16(3)24(28(40)42-5-2)44-26(23)33-22(37)15-43-29-35-34-21(36(29)20-11-7-9-18(30)13-20)14-32-25(38)17-8-6-10-19(31)12-17/h6-13H,4-5,14-15H2,1-3H3,(H,32,38)(H,33,37).

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

diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 660.15 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4093619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).