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

C24H21Cl2F3N4O4S — CID 23286447

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

[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 23286447) has the molecular formula C24H21Cl2F3N4O4S and a molecular weight of 589.42 g/mol. Its IUPAC name is [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 23286447
• Molecular Formula: C24H21Cl2F3N4O4S
• Molecular Weight: 589.42 g/mol
• Exact Mass: 588.06
• IUPAC Name: [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Nc1c(C(=O)c2ccc(Cl)cc2Cl)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H20Cl2N4O2S.C2HF3O2/c23-13-6-7-15(16(24)12-13)19(29)20-18(25)17(22(30)28-10-8-26-9-11-28)21(31-20)27-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,12,26-27H,8-11,25H2;(H,6,7)
• InChIKey: HHXGZBLEBMKUPD-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.42
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 23286447) is [3-amino-5-anilino-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-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid is Nc1c(C(=O)c2ccc(Cl)cc2Cl)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F.

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

The InChIKey is HHXGZBLEBMKUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2S.C2HF3O2/c23-13-6-7-15(16(24)12-13)19(29)20-18(25)17(22(30)28-10-8-26-9-11-28)21(31-20)27-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,12,26-27H,8-11,25H2;(H,6,7).

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

[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 589.42 g/mol, XLogP of 5.29, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23286447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).