(E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one

C32H30N2O4S2 — CID 53320004

IUPAC(E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cccs2)cc(CN2CCN(c3ccc(C(=O)/C=C/c4cccs4)cc3)CC2)c1O
InChIInChI=1S/C32H30N2O4S2/c1-38-31-21-24(30(36)13-11-28-5-3-19-40-28)20-25(32(31)37)22-33-14-16-34(17-15-33)26-8-6-23(7-9-26)29(35)12-10-27-4-2-18-39-27/h2-13,18-21,37H,14-17,22H2,1H3/b12-10+,13-11+
InChIKeyWVLJABYJHCOJBO-DCIPZJNNSA-N
MW570.74 g/mol
LogP6.64
Rot. Bonds10

About (E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 53320004) has the molecular formula C32H30N2O4S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is (E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID53320004
Molecular FormulaC32H30N2O4S2
Molecular Weight570.74 g/mol
Exact Mass570.16
IUPAC Name(E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cccs2)cc(CN2CCN(c3ccc(C(=O)/C=C/c4cccs4)cc3)CC2)c1O
InChIInChI=1S/C32H30N2O4S2/c1-38-31-21-24(30(36)13-11-28-5-3-19-40-28)20-25(32(31)37)22-33-14-16-34(17-15-33)26-8-6-23(7-9-26)29(35)12-10-27-4-2-18-39-27/h2-13,18-21,37H,14-17,22H2,1H3/b12-10+,13-11+
InChIKeyWVLJABYJHCOJBO-DCIPZJNNSA-N
XLogP6.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 53320004) is (E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one is COc1cc(C(=O)/C=C/c2cccs2)cc(CN2CCN(c3ccc(C(=O)/C=C/c4cccs4)cc3)CC2)c1O.
What is the InChIKey of (E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is WVLJABYJHCOJBO-DCIPZJNNSA-N. The full InChI is InChI=1S/C32H30N2O4S2/c1-38-31-21-24(30(36)13-11-28-5-3-19-40-28)20-25(32(31)37)22-33-14-16-34(17-15-33)26-8-6-23(7-9-26)29(35)12-10-27-4-2-18-39-27/h2-13,18-21,37H,14-17,22H2,1H3/b12-10+,13-11+.
What are the key properties of (E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 570.74 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 53320004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).