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

C24H23F3N4O4S — CID 23286460

IUPAC[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESNc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2S.C2HF3O2/c23-18-17(22(28)26-13-11-24-12-14-26)21(25-16-9-5-2-6-10-16)29-20(18)19(27)15-7-3-1-4-8-15;3-2(4,5)1(6)7/h1-10,24-25H,11-14,23H2;(H,6,7)
InChIKeyGHZKWNCIKWOHRD-UHFFFAOYSA-N
MW520.53 g/mol
LogP3.98
Rot. Bonds5

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

[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 23286460) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
PubChem CID23286460
Molecular FormulaC24H23F3N4O4S
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC Name[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESNc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2S.C2HF3O2/c23-18-17(22(28)26-13-11-24-12-14-26)21(25-16-9-5-2-6-10-16)29-20(18)19(27)15-7-3-1-4-8-15;3-2(4,5)1(6)7/h1-10,24-25H,11-14,23H2;(H,6,7)
InChIKeyGHZKWNCIKWOHRD-UHFFFAOYSA-N
XLogP3.98
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 53.98
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]-phenylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (CID 23286460) is [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is Nc1c(C(=O)c2ccccc2)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]-phenylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GHZKWNCIKWOHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S.C2HF3O2/c23-18-17(22(28)26-13-11-24-12-14-26)21(25-16-9-5-2-6-10-16)29-20(18)19(27)15-7-3-1-4-8-15;3-2(4,5)1(6)7/h1-10,24-25H,11-14,23H2;(H,6,7).
What are the key properties of [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 520.53 g/mol, XLogP of 3.98, 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]-phenylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23286460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).