4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C20H19N5O4S2 — CID 2212622

About 4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2212622) has the molecular formula C20H19N5O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 2212622
• Molecular Formula: C20H19N5O4S2
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.09
• IUPAC Name: 4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
• SMILES: C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C20H19N5O4S2/c1-2-9-25-16(11-21-18(27)15-4-3-10-30-15)23-24-20(25)31-12-17(26)22-14-7-5-13(6-8-14)19(28)29/h2-8,10H,1,9,11-12H2,(H,21,27)(H,22,26)(H,28,29)
• InChIKey: LMLPCHFEKVOWMD-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 2212622) is 4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

The InChIKey is LMLPCHFEKVOWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2/c1-2-9-25-16(11-21-18(27)15-4-3-10-30-15)23-24-20(25)31-12-17(26)22-14-7-5-13(6-8-14)19(28)29/h2-8,10H,1,9,11-12H2,(H,21,27)(H,22,26)(H,28,29).

What are the key properties of 4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 457.54 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-prop-2-enyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2212622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).