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

C32H34FN5O7S2 — CID 99657435

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

diethyl 5-[[(2R)-2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 99657435) has the molecular formula C32H34FN5O7S2 and a molecular weight of 683.78 g/mol. Its IUPAC name is diethyl 5-[[(2R)-2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(2R)-2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 99657435
• Molecular Formula: C32H34FN5O7S2
• Molecular Weight: 683.78 g/mol
• Exact Mass: 683.19
• IUPAC Name: diethyl 5-[[(2R)-2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-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)c3ccccc3F)n2-c2ccc(OCC)cc2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C32H34FN5O7S2/c1-6-43-21-15-13-20(14-16-21)38-24(17-34-28(40)22-11-9-10-12-23(22)33)36-37-32(38)46-19(5)27(39)35-29-25(30(41)44-7-2)18(4)26(47-29)31(42)45-8-3/h9-16,19H,6-8,17H2,1-5H3,(H,34,40)(H,35,39)/t19-/m1/s1
• InChIKey: SAMXQEBTURQCAH-LJQANCHMSA-N
• XLogP: 5.58
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.78
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[[(2R)-2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 99657435) is diethyl 5-[[(2R)-2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[[(2R)-2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-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)c3ccccc3F)n2-c2ccc(OCC)cc2)c(C(=O)OCC)c1C.

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

The InChIKey is SAMXQEBTURQCAH-LJQANCHMSA-N. The full InChI is InChI=1S/C32H34FN5O7S2/c1-6-43-21-15-13-20(14-16-21)38-24(17-34-28(40)22-11-9-10-12-23(22)33)36-37-32(38)46-19(5)27(39)35-29-25(30(41)44-7-2)18(4)26(47-29)31(42)45-8-3/h9-16,19H,6-8,17H2,1-5H3,(H,34,40)(H,35,39)/t19-/m1/s1.

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

diethyl 5-[[(2R)-2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 683.78 g/mol, XLogP of 5.58, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(2R)-2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 99657435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).