N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C19H16ClF3N4O5S — CID 162088898

About N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162088898) has the molecular formula C19H16ClF3N4O5S and a molecular weight of 504.87 g/mol. Its IUPAC name is N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162088898
• Molecular Formula: C19H16ClF3N4O5S
• Molecular Weight: 504.87 g/mol
• Exact Mass: 504.05
• IUPAC Name: N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)CCCN1C(=O)c2cccc(NC(=O)c3ccc(Cl)s3)c2C1=O
• InChI: InChI=1S/C17H15ClN4O3S.C2HF3O2/c18-12-7-6-11(26-12)15(23)21-10-4-1-3-9-14(10)17(25)22(16(9)24)8-2-5-13(19)20;3-2(4,5)1(6)7/h1,3-4,6-7H,2,5,8H2,(H3,19,20)(H,21,23);(H,6,7)
• InChIKey: SZVVMKJWAVHBRY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 153.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.87
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 162088898) is N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)CCCN1C(=O)c2cccc(NC(=O)c3ccc(Cl)s3)c2C1=O.

What is the InChIKey of N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SZVVMKJWAVHBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S.C2HF3O2/c18-12-7-6-11(26-12)15(23)21-10-4-1-3-9-14(10)17(25)22(16(9)24)8-2-5-13(19)20;3-2(4,5)1(6)7/h1,3-4,6-7H,2,5,8H2,(H3,19,20)(H,21,23);(H,6,7).

What are the key properties of N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 504.87 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162088898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).