bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one

C36H38N4O9S — CID 6446126

IUPACbis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one
SMILESO=C(CCn1c(CN2CCN(C/C=C\c3ccccc3)CC2)nc2ccccc21)c1cccs1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H30N4OS.2C4H4O4/c33-26(27-13-7-21-34-27)14-16-32-25-12-5-4-11-24(25)29-28(32)22-31-19-17-30(18-20-31)15-6-10-23-8-2-1-3-9-23;2*5-3(6)1-2-4(7)8/h1-13,21H,14-20,22H2;2*1-2H,(H,5,6)(H,7,8)/b10-6-;2*2-1+
InChIKeyKKPCOOQZXFEYPH-KGCCCFOJSA-N
MW702.79 g/mol
LogP4.63
Rot. Bonds13

About bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one

bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one (PubChem CID 6446126) has the molecular formula C36H38N4O9S and a molecular weight of 702.79 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one
PubChem CID6446126
Molecular FormulaC36H38N4O9S
Molecular Weight702.79 g/mol
Exact Mass702.24
IUPAC Namebis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one
SMILESO=C(CCn1c(CN2CCN(C/C=C\c3ccccc3)CC2)nc2ccccc21)c1cccs1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H30N4OS.2C4H4O4/c33-26(27-13-7-21-34-27)14-16-32-25-12-5-4-11-24(25)29-28(32)22-31-19-17-30(18-20-31)15-6-10-23-8-2-1-3-9-23;2*5-3(6)1-2-4(7)8/h1-13,21H,14-20,22H2;2*1-2H,(H,5,6)(H,7,8)/b10-6-;2*2-1+
InChIKeyKKPCOOQZXFEYPH-KGCCCFOJSA-N
XLogP4.63
TPSA190.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.79
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one?
The IUPAC name of bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one (CID 6446126) is bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one is O=C(CCn1c(CN2CCN(C/C=C\c3ccccc3)CC2)nc2ccccc21)c1cccs1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one?
The InChIKey is KKPCOOQZXFEYPH-KGCCCFOJSA-N. The full InChI is InChI=1S/C28H30N4OS.2C4H4O4/c33-26(27-13-7-21-34-27)14-16-32-25-12-5-4-11-24(25)29-28(32)22-31-19-17-30(18-20-31)15-6-10-23-8-2-1-3-9-23;2*5-3(6)1-2-4(7)8/h1-13,21H,14-20,22H2;2*1-2H,(H,5,6)(H,7,8)/b10-6-;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one?
bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one has a molecular weight of 702.79 g/mol, XLogP of 4.63, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 6446126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).