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

C31H31FN6O8S2 — CID 99663249

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

diethyl 5-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 99663249) has the molecular formula C31H31FN6O8S2 and a molecular weight of 698.75 g/mol. Its IUPAC name is diethyl 5-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 99663249
• Molecular Formula: C31H31FN6O8S2
• Molecular Weight: 698.75 g/mol
• Exact Mass: 698.16
• IUPAC Name: diethyl 5-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(4-methyl-3-nitrobenzoyl)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)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C31H31FN6O8S2/c1-6-45-29(41)24-17(4)25(30(42)46-7-2)48-28(24)34-26(39)18(5)47-31-36-35-23(37(31)21-12-10-20(32)11-13-21)15-33-27(40)19-9-8-16(3)22(14-19)38(43)44/h8-14,18H,6-7,15H2,1-5H3,(H,33,40)(H,34,39)/t18-/m0/s1
• InChIKey: ULUQYICRHQEVEV-SFHVURJKSA-N
• XLogP: 5.40
• TPSA: 184.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.75
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 99663249) is diethyl 5-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(4-methyl-3-nitrobenzoyl)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)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C.

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

The InChIKey is ULUQYICRHQEVEV-SFHVURJKSA-N. The full InChI is InChI=1S/C31H31FN6O8S2/c1-6-45-29(41)24-17(4)25(30(42)46-7-2)48-28(24)34-26(39)18(5)47-31-36-35-23(37(31)21-12-10-20(32)11-13-21)15-33-27(40)19-9-8-16(3)22(14-19)38(43)44/h8-14,18H,6-7,15H2,1-5H3,(H,33,40)(H,34,39)/t18-/m0/s1.

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

diethyl 5-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 698.75 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 99663249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).