1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane

C28H47N7O6S2 — CID 156742243

About 1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane

1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane (PubChem CID 156742243) has the molecular formula C28H47N7O6S2 and a molecular weight of 641.86 g/mol. Its IUPAC name is 1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane.

Molecular Properties

• Compound Name: 1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane
• PubChem CID: 156742243
• Molecular Formula: C28H47N7O6S2
• Molecular Weight: 641.86 g/mol
• Exact Mass: 641.30
• IUPAC Name: 1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane
• SMILES: C=S(N)(=O)n1ccc(C)c1.CCC.CCN.CNCCCN(C)C(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cc1
• InChI: InChI=1S/C17H22N4O5S.C6H10N2OS.C3H8.C2H7N/c1-19-9-3-10-20(2)16(22)13-6-4-12(5-7-13)14-8-11-21(27(18,25)26)15(14)17(23)24;1-6-3-4-8(5-6)10(2,7)9;1-3-2;1-2-3/h4-8,11,19H,3,9-10H2,1-2H3,(H,23,24)(H2,18,25,26);3-5H,2H2,1H3,(H2,7,9);3H2,1-2H3;2-3H2,1H3
• InChIKey: YDQWPDOTSJWHNZ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 208.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.86
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane?

The IUPAC name of 1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane (CID 156742243) is 1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane.

What is the SMILES notation for 1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane?

The canonical SMILES for 1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane is C=S(N)(=O)n1ccc(C)c1.CCC.CCN.CNCCCN(C)C(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cc1.

What is the InChIKey of 1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane?

The InChIKey is YDQWPDOTSJWHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S.C6H10N2OS.C3H8.C2H7N/c1-19-9-3-10-20(2)16(22)13-6-4-12(5-7-13)14-8-11-21(27(18,25)26)15(14)17(23)24;1-6-3-4-8(5-6)10(2,7)9;1-3-2;1-2-3/h4-8,11,19H,3,9-10H2,1-2H3,(H,23,24)(H2,18,25,26);3-5H,2H2,1H3,(H2,7,9);3H2,1-2H3;2-3H2,1H3.

What are the key properties of 1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane?

1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane has a molecular weight of 641.86 g/mol, XLogP of 2.12, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane is sourced from PubChem (CID 156742243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).