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

C20H23F3N4O4S — CID 23286455

IUPAC[3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESCCNc1sc(C(=O)c2ccccc2)c(N)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c1-2-21-17-13(18(24)22-10-8-20-9-11-22)14(19)16(25-17)15(23)12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,20-21H,2,8-11,19H2,1H3;(H,6,7)
InChIKeyMPAAEAXJXAVPEP-UHFFFAOYSA-N
MW472.49 g/mol
LogP2.67
Rot. Bonds5

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

[3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 23286455) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is [3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
PubChem CID23286455
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC Name[3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESCCNc1sc(C(=O)c2ccccc2)c(N)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c1-2-21-17-13(18(24)22-10-8-20-9-11-22)14(19)16(25-17)15(23)12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,20-21H,2,8-11,19H2,1H3;(H,6,7)
InChIKeyMPAAEAXJXAVPEP-UHFFFAOYSA-N
XLogP2.67
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (CID 23286455) is [3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is CCNc1sc(C(=O)c2ccccc2)c(N)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MPAAEAXJXAVPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.C2HF3O2/c1-2-21-17-13(18(24)22-10-8-20-9-11-22)14(19)16(25-17)15(23)12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,20-21H,2,8-11,19H2,1H3;(H,6,7).
What are the key properties of [3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
[3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23286455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).