acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid

C24H25N7O7S — CID 143548161

About acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid

acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid (PubChem CID 143548161) has the molecular formula C24H25N7O7S and a molecular weight of 555.57 g/mol. Its IUPAC name is acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid
• PubChem CID: 143548161
• Molecular Formula: C24H25N7O7S
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.15
• IUPAC Name: acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2cnc(OC)c(OC)c2)c2nn(-c3ccsc3C(=O)O)c(=O)[nH]2)cc1
• InChI: InChI=1S/C22H21N7O5S.C2H4O2/c1-33-15-9-12(10-25-20(15)34-2)16(26-13-5-3-11(4-6-13)18(23)24)19-27-22(32)29(28-19)14-7-8-35-17(14)21(30)31;1-2(3)4/h3-10,16,26H,1-2H3,(H3,23,24)(H,30,31)(H,27,28,32);1H3,(H,3,4)
• InChIKey: SLQAOHOVYJYBHO-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 218.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid?

The IUPAC name of acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid (CID 143548161) is acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid?

The canonical SMILES for acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid is CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2cnc(OC)c(OC)c2)c2nn(-c3ccsc3C(=O)O)c(=O)[nH]2)cc1.

What is the InChIKey of acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid?

The InChIKey is SLQAOHOVYJYBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O5S.C2H4O2/c1-33-15-9-12(10-25-20(15)34-2)16(26-13-5-3-11(4-6-13)18(23)24)19-27-22(32)29(28-19)14-7-8-35-17(14)21(30)31;1-2(3)4/h3-10,16,26H,1-2H3,(H3,23,24)(H,30,31)(H,27,28,32);1H3,(H,3,4).

What are the key properties of acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid?

acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 555.57 g/mol, XLogP of 2.31, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-[3-[(4-carbamimidoylanilino)-(5,6-dimethoxy-3-pyridinyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 143548161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).