ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C22H25N5O5S2 — CID 25317664

About ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 25317664) has the molecular formula C22H25N5O5S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 25317664
• Molecular Formula: C22H25N5O5S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.13
• IUPAC Name: ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(-c3ccc([N+](=O)[O-])cc3)n2CC)sc(C)c1C
• InChI: InChI=1S/C22H25N5O5S2/c1-6-26-18(15-8-10-16(11-9-15)27(30)31)24-25-22(26)34-14(5)19(28)23-20-17(21(29)32-7-2)12(3)13(4)33-20/h8-11,14H,6-7H2,1-5H3,(H,23,28)/t14-/m0/s1
• InChIKey: YQOAXJRXANQHKF-AWEZNQCLSA-N
• XLogP: 4.85
• TPSA: 129.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 25317664) is ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(-c3ccc([N+](=O)[O-])cc3)n2CC)sc(C)c1C.

What is the InChIKey of ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is YQOAXJRXANQHKF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N5O5S2/c1-6-26-18(15-8-10-16(11-9-15)27(30)31)24-25-22(26)34-14(5)19(28)23-20-17(21(29)32-7-2)12(3)13(4)33-20/h8-11,14H,6-7H2,1-5H3,(H,23,28)/t14-/m0/s1.

What are the key properties of ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 503.61 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 25317664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).