2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one

C22H19ClN2OS — CID 20854829

IUPAC2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one
SMILESCSc1cccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1
InChIInChI=1S/C22H19ClN2OS/c1-27-17-9-6-8-16(13-17)24-21-18-10-3-4-11-19(18)22(26)25(21)14-15-7-2-5-12-20(15)23/h2-13,21,24H,14H2,1H3
InChIKeyLLBKWRYBICSQRV-UHFFFAOYSA-N
MW394.93 g/mol
LogP5.83
Rot. Bonds5

About 2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one

2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one (PubChem CID 20854829) has the molecular formula C22H19ClN2OS and a molecular weight of 394.93 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one
PubChem CID20854829
Molecular FormulaC22H19ClN2OS
Molecular Weight394.93 g/mol
Exact Mass394.09
IUPAC Name2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one
SMILESCSc1cccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1
InChIInChI=1S/C22H19ClN2OS/c1-27-17-9-6-8-16(13-17)24-21-18-10-3-4-11-19(18)22(26)25(21)14-15-7-2-5-12-20(15)23/h2-13,21,24H,14H2,1H3
InChIKeyLLBKWRYBICSQRV-UHFFFAOYSA-N
XLogP5.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one (CID 20854829) is 2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one is CSc1cccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one?
The InChIKey is LLBKWRYBICSQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2OS/c1-27-17-9-6-8-16(13-17)24-21-18-10-3-4-11-19(18)22(26)25(21)14-15-7-2-5-12-20(15)23/h2-13,21,24H,14H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one?
2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one has a molecular weight of 394.93 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20854829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).