2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione

C32H27Cl2N3O3S — CID 71499820

IUPAC2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione
SMILESCCc1sc(N2C(=O)c3ccccc3C2=O)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H27Cl2N3O3S/c1-2-27-26(19-35-15-17-36(18-16-35)23-13-11-22(34)12-14-23)28(29(38)20-7-9-21(33)10-8-20)32(41-27)37-30(39)24-5-3-4-6-25(24)31(37)40/h3-14H,2,15-19H2,1H3
InChIKeyRFJWTBWEOVXPNZ-UHFFFAOYSA-N
MW604.56 g/mol
LogP6.97
Rot. Bonds7

About 2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione

2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione (PubChem CID 71499820) has the molecular formula C32H27Cl2N3O3S and a molecular weight of 604.56 g/mol. Its IUPAC name is 2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione
PubChem CID71499820
Molecular FormulaC32H27Cl2N3O3S
Molecular Weight604.56 g/mol
Exact Mass603.12
IUPAC Name2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione
SMILESCCc1sc(N2C(=O)c3ccccc3C2=O)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H27Cl2N3O3S/c1-2-27-26(19-35-15-17-36(18-16-35)23-13-11-22(34)12-14-23)28(29(38)20-7-9-21(33)10-8-20)32(41-27)37-30(39)24-5-3-4-6-25(24)31(37)40/h3-14H,2,15-19H2,1H3
InChIKeyRFJWTBWEOVXPNZ-UHFFFAOYSA-N
XLogP6.97
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.56
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione
CID 57433911
2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione
CID 71501370
2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018
2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione
CID 67211410
benzene;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-sulfonylbenzamide
CID 174652747
4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile
CID 67211953
1-[[2-(4-chlorophenyl)phenyl]methyl]-4-(4-methylphenyl)piperazine
CID 130244404
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione
CID 168517457
1-[4-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1376472
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzenecarboximidamide
CID 59186614

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione (CID 71499820) is 2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione is CCc1sc(N2C(=O)c3ccccc3C2=O)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione?
The InChIKey is RFJWTBWEOVXPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2N3O3S/c1-2-27-26(19-35-15-17-36(18-16-35)23-13-11-22(34)12-14-23)28(29(38)20-7-9-21(33)10-8-20)32(41-27)37-30(39)24-5-3-4-6-25(24)31(37)40/h3-14H,2,15-19H2,1H3.
What are the key properties of 2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione?
2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione has a molecular weight of 604.56 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 71499820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).