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

C24H22ClF3N4O4S — CID 23286466

IUPAC[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESNc1c(C(=O)c2ccc(Cl)cc2)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN4O2S.C2HF3O2/c23-15-8-6-14(7-9-15)19(28)20-18(24)17(22(29)27-12-10-25-11-13-27)21(30-20)26-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-9,25-26H,10-13,24H2;(H,6,7)
InChIKeyUYQGFUYQWLSDFG-UHFFFAOYSA-N
MW554.98 g/mol
LogP4.64
Rot. Bonds5

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

[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 23286466) has the molecular formula C24H22ClF3N4O4S and a molecular weight of 554.98 g/mol. Its IUPAC name is [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID23286466
Molecular FormulaC24H22ClF3N4O4S
Molecular Weight554.98 g/mol
Exact Mass554.10
IUPAC Name[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESNc1c(C(=O)c2ccc(Cl)cc2)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN4O2S.C2HF3O2/c23-15-8-6-14(7-9-15)19(28)20-18(24)17(22(29)27-12-10-25-11-13-27)21(30-20)26-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-9,25-26H,10-13,24H2;(H,6,7)
InChIKeyUYQGFUYQWLSDFG-UHFFFAOYSA-N
XLogP4.64
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.98
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 23286466) is [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid is Nc1c(C(=O)c2ccc(Cl)cc2)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]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UYQGFUYQWLSDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S.C2HF3O2/c23-15-8-6-14(7-9-15)19(28)20-18(24)17(22(29)27-12-10-25-11-13-27)21(30-20)26-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-9,25-26H,10-13,24H2;(H,6,7).
What are the key properties of [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid?
[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 554.98 g/mol, XLogP of 4.64, 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]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23286466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).