(Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one

C22H25NO5S — CID 131864527

IUPAC(Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one
SMILESCCN(C=CC(=O)C(c1ccccc1)c1cccs1)CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H21NOS.C4H4O4/c1-3-19(4-2)13-12-16(20)18(17-11-8-14-21-17)15-9-6-5-7-10-15;5-3(6)1-2-4(7)8/h5-14,18H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDTKNHRXFXPFUNE-BTJKTKAUSA-N
MW415.51 g/mol
LogP4.02
Rot. Bonds9

About (Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one

(Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one (PubChem CID 131864527) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one
PubChem CID131864527
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name(Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one
SMILESCCN(C=CC(=O)C(c1ccccc1)c1cccs1)CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H21NOS.C4H4O4/c1-3-19(4-2)13-12-16(20)18(17-11-8-14-21-17)15-9-6-5-7-10-15;5-3(6)1-2-4(7)8/h5-14,18H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDTKNHRXFXPFUNE-BTJKTKAUSA-N
XLogP4.02
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one (CID 131864527) is (Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one is CCN(C=CC(=O)C(c1ccccc1)c1cccs1)CC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one?
The InChIKey is DTKNHRXFXPFUNE-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H21NOS.C4H4O4/c1-3-19(4-2)13-12-16(20)18(17-11-8-14-21-17)15-9-6-5-7-10-15;5-3(6)1-2-4(7)8/h5-14,18H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one?
(Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one has a molecular weight of 415.51 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 131864527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).