(E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine

C20H25N3O4S — CID 68620754

IUPAC(E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine
SMILESCCc1cc(-c2ccsc2)cc(N2CCN(C)CC2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21N3S.C4H4O4/c1-3-15-10-14(13-4-9-20-12-13)11-16(17-15)19-7-5-18(2)6-8-19;5-3(6)1-2-4(7)8/h4,9-12H,3,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWWKAHOYJOWJCMX-WLHGVMLRSA-N
MW403.50 g/mol
LogP2.84
Rot. Bonds5

About (E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine

(E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine (PubChem CID 68620754) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine
PubChem CID68620754
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine
SMILESCCc1cc(-c2ccsc2)cc(N2CCN(C)CC2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21N3S.C4H4O4/c1-3-15-10-14(13-4-9-20-12-13)11-16(17-15)19-7-5-18(2)6-8-19;5-3(6)1-2-4(7)8/h4,9-12H,3,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWWKAHOYJOWJCMX-WLHGVMLRSA-N
XLogP2.84
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine (CID 68620754) is (E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine is CCc1cc(-c2ccsc2)cc(N2CCN(C)CC2)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine?
The InChIKey is WWKAHOYJOWJCMX-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H21N3S.C4H4O4/c1-3-15-10-14(13-4-9-20-12-13)11-16(17-15)19-7-5-18(2)6-8-19;5-3(6)1-2-4(7)8/h4,9-12H,3,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine?
(E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine has a molecular weight of 403.50 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine is sourced from PubChem (CID 68620754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).