2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde

C22H20Cl2N2O3S — CID 10434523

IUPAC2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3c(Cl)cccc3C=O)c(Cl)c2)CC1
InChIInChI=1S/C22H20Cl2N2O3S/c1-15(28)25-9-11-26(12-10-25)21(29)8-6-16-5-7-20(19(24)13-16)30-22-17(14-27)3-2-4-18(22)23/h2-8,13-14H,9-12H2,1H3/b8-6+
InChIKeyGVWGBVVLBKLBHK-SOFGYWHQSA-N
MW463.39 g/mol
LogP4.66
Rot. Bonds5

About 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde

2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde (PubChem CID 10434523) has the molecular formula C22H20Cl2N2O3S and a molecular weight of 463.39 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde
PubChem CID10434523
Molecular FormulaC22H20Cl2N2O3S
Molecular Weight463.39 g/mol
Exact Mass462.06
IUPAC Name2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3c(Cl)cccc3C=O)c(Cl)c2)CC1
InChIInChI=1S/C22H20Cl2N2O3S/c1-15(28)25-9-11-26(12-10-25)21(29)8-6-16-5-7-20(19(24)13-16)30-22-17(14-27)3-2-4-18(22)23/h2-8,13-14H,9-12H2,1H3/b8-6+
InChIKeyGVWGBVVLBKLBHK-SOFGYWHQSA-N
XLogP4.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde?
The IUPAC name of 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde (CID 10434523) is 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde.
What is the SMILES notation for 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde?
The canonical SMILES for 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde is CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3c(Cl)cccc3C=O)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde?
The InChIKey is GVWGBVVLBKLBHK-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3S/c1-15(28)25-9-11-26(12-10-25)21(29)8-6-16-5-7-20(19(24)13-16)30-22-17(14-27)3-2-4-18(22)23/h2-8,13-14H,9-12H2,1H3/b8-6+.
What are the key properties of 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde?
2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde has a molecular weight of 463.39 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde is sourced from PubChem (CID 10434523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).