[3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid

C22H25Cl2F3N4O5S — CID 23286439

About [3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid

[3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 23286439) has the molecular formula C22H25Cl2F3N4O5S and a molecular weight of 585.43 g/mol. Its IUPAC name is [3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 23286439
• Molecular Formula: C22H25Cl2F3N4O5S
• Molecular Weight: 585.43 g/mol
• Exact Mass: 584.09
• IUPAC Name: [3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: COCCCNc1sc(C(=O)c2ccc(Cl)cc2Cl)c(N)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24Cl2N4O3S.C2HF3O2/c1-29-10-2-5-25-19-15(20(28)26-8-6-24-7-9-26)16(23)18(30-19)17(27)13-4-3-12(21)11-14(13)22;3-2(4,5)1(6)7/h3-4,11,24-25H,2,5-10,23H2,1H3;(H,6,7)
• InChIKey: RIIBDSCJZLNKGQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.43
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 23286439) is [3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid is COCCCNc1sc(C(=O)c2ccc(Cl)cc2Cl)c(N)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F.

What is the InChIKey of [3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is RIIBDSCJZLNKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O3S.C2HF3O2/c1-29-10-2-5-25-19-15(20(28)26-8-6-24-7-9-26)16(23)18(30-19)17(27)13-4-3-12(21)11-14(13)22;3-2(4,5)1(6)7/h3-4,11,24-25H,2,5-10,23H2,1H3;(H,6,7).

What are the key properties of [3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?

[3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 585.43 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-5-(3-methoxypropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23286439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).