2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide

C21H22N2O3S — CID 75444661

IUPAC2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cc(SC)ccc3C)cc2C1=O
InChIInChI=1S/C21H22N2O3S/c1-4-5-10-23-20(25)16-9-7-14(11-17(16)21(23)26)19(24)22-18-12-15(27-3)8-6-13(18)2/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,24)
InChIKeyTZQNXTTWMKSESE-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.37
Rot. Bonds6

About 2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 75444661) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID75444661
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cc(SC)ccc3C)cc2C1=O
InChIInChI=1S/C21H22N2O3S/c1-4-5-10-23-20(25)16-9-7-14(11-17(16)21(23)26)19(24)22-18-12-15(27-3)8-6-13(18)2/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,24)
InChIKeyTZQNXTTWMKSESE-UHFFFAOYSA-N
XLogP4.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 120568324
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624685
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 119508444
5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2215982
2-butyl-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 8914540
2-butyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32603541
methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 8928550
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 56516149

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 75444661) is 2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3cc(SC)ccc3C)cc2C1=O.
What is the InChIKey of 2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is TZQNXTTWMKSESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-5-10-23-20(25)16-9-7-14(11-17(16)21(23)26)19(24)22-18-12-15(27-3)8-6-13(18)2/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,24).
What are the key properties of 2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 75444661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).