4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile

C27H15ClN2O3S — CID 67211953

IUPAC4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)sc(N2C(=O)c3ccccc3C2=O)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H15ClN2O3S/c1-15-22(23(31)17-10-12-19(28)13-11-17)27(34-24(15)18-8-6-16(14-29)7-9-18)30-25(32)20-4-2-3-5-21(20)26(30)33/h2-13H,1H3
InChIKeyIVWXUEVHFWDYEH-UHFFFAOYSA-N
MW482.95 g/mol
LogP6.28
Rot. Bonds4

About 4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile

4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile (PubChem CID 67211953) has the molecular formula C27H15ClN2O3S and a molecular weight of 482.95 g/mol. Its IUPAC name is 4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile
PubChem CID67211953
Molecular FormulaC27H15ClN2O3S
Molecular Weight482.95 g/mol
Exact Mass482.05
IUPAC Name4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)sc(N2C(=O)c3ccccc3C2=O)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H15ClN2O3S/c1-15-22(23(31)17-10-12-19(28)13-11-17)27(34-24(15)18-8-6-16(14-29)7-9-18)30-25(32)20-4-2-3-5-21(20)26(30)33/h2-13H,1H3
InChIKeyIVWXUEVHFWDYEH-UHFFFAOYSA-N
XLogP6.28
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.95
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile?
The IUPAC name of 4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile (CID 67211953) is 4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile is Cc1c(-c2ccc(C#N)cc2)sc(N2C(=O)c3ccccc3C2=O)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile?
The InChIKey is IVWXUEVHFWDYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClN2O3S/c1-15-22(23(31)17-10-12-19(28)13-11-17)27(34-24(15)18-8-6-16(14-29)7-9-18)30-25(32)20-4-2-3-5-21(20)26(30)33/h2-13H,1H3.
What are the key properties of 4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile?
4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile has a molecular weight of 482.95 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile is sourced from PubChem (CID 67211953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).