2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione

C32H32BrClN2O3S — CID 67212078

IUPAC2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione
SMILESO=C(c1ccc(Cl)cc1)c1c(N2C(=O)c3ccccc3C2=O)sc(Br)c1CN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C32H32BrClN2O3S/c33-29-26(19-35(22-9-3-1-4-10-22)23-11-5-2-6-12-23)27(28(37)20-15-17-21(34)18-16-20)32(40-29)36-30(38)24-13-7-8-14-25(24)31(36)39/h7-8,13-18,22-23H,1-6,9-12,19H2
InChIKeyLWIHNXPZIRQWPE-UHFFFAOYSA-N
MW640.04 g/mol
LogP8.66
Rot. Bonds7

About 2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione

2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione (PubChem CID 67212078) has the molecular formula C32H32BrClN2O3S and a molecular weight of 640.04 g/mol. Its IUPAC name is 2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione
PubChem CID67212078
Molecular FormulaC32H32BrClN2O3S
Molecular Weight640.04 g/mol
Exact Mass638.10
IUPAC Name2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione
SMILESO=C(c1ccc(Cl)cc1)c1c(N2C(=O)c3ccccc3C2=O)sc(Br)c1CN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C32H32BrClN2O3S/c33-29-26(19-35(22-9-3-1-4-10-22)23-11-5-2-6-12-23)27(28(37)20-15-17-21(34)18-16-20)32(40-29)36-30(38)24-13-7-8-14-25(24)31(36)39/h7-8,13-18,22-23H,1-6,9-12,19H2
InChIKeyLWIHNXPZIRQWPE-UHFFFAOYSA-N
XLogP8.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.04
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione
CID 142707287
4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile
CID 44513780
2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione
CID 71499820
2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione
CID 67211410
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-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 44515589
4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile
CID 67211953
1-(4-chlorophenyl)-2-[cyclohexyl(methyl)amino]ethanone
CID 43219367
cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
CID 174738917
(5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one
CID 59995806
[2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone
CID 73057373
1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 67700978

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione (CID 67212078) is 2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione is O=C(c1ccc(Cl)cc1)c1c(N2C(=O)c3ccccc3C2=O)sc(Br)c1CN(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione?
The InChIKey is LWIHNXPZIRQWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrClN2O3S/c33-29-26(19-35(22-9-3-1-4-10-22)23-11-5-2-6-12-23)27(28(37)20-15-17-21(34)18-16-20)32(40-29)36-30(38)24-13-7-8-14-25(24)31(36)39/h7-8,13-18,22-23H,1-6,9-12,19H2.
What are the key properties of 2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione?
2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione has a molecular weight of 640.04 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 67212078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).