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

C30H29F2N5O6S2 — CID 99657286

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

diethyl 5-[[(2S)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 99657286) has the molecular formula C30H29F2N5O6S2 and a molecular weight of 657.72 g/mol. Its IUPAC name is diethyl 5-[[(2S)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(2S)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 99657286
• Molecular Formula: C30H29F2N5O6S2
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.15
• IUPAC Name: diethyl 5-[[(2S)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3cccc(F)c3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C30H29F2N5O6S2/c1-5-42-28(40)23-16(3)24(29(41)43-6-2)45-27(23)34-25(38)17(4)44-30-36-35-22(37(30)21-12-10-19(31)11-13-21)15-33-26(39)18-8-7-9-20(32)14-18/h7-14,17H,5-6,15H2,1-4H3,(H,33,39)(H,34,38)/t17-/m0/s1
• InChIKey: MTDGQAOTZJGTOB-KRWDZBQOSA-N
• XLogP: 5.32
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[[(2S)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 99657286) is diethyl 5-[[(2S)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[[(2S)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3cccc(F)c3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C.

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

The InChIKey is MTDGQAOTZJGTOB-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H29F2N5O6S2/c1-5-42-28(40)23-16(3)24(29(41)43-6-2)45-27(23)34-25(38)17(4)44-30-36-35-22(37(30)21-12-10-19(31)11-13-21)15-33-26(39)18-8-7-9-20(32)14-18/h7-14,17H,5-6,15H2,1-4H3,(H,33,39)(H,34,38)/t17-/m0/s1.

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

diethyl 5-[[(2S)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 657.72 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(2S)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 99657286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).