2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide

C23H25N3O4S — CID 87893854

IUPAC2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide
SMILESCCC(CC)(Oc1ccc(C(=O)CN2Cc3cc(C(N)=S)ccc3C2=O)cc1)C(N)=O
InChIInChI=1S/C23H25N3O4S/c1-3-23(4-2,22(25)29)30-17-8-5-14(6-9-17)19(27)13-26-12-16-11-15(20(24)31)7-10-18(16)21(26)28/h5-11H,3-4,12-13H2,1-2H3,(H2,24,31)(H2,25,29)
InChIKeyLYCFTFLIFXRUEC-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.58
Rot. Bonds9

About 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide

2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide (PubChem CID 87893854) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide.

Molecular Properties

Compound Name2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide
PubChem CID87893854
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide
SMILESCCC(CC)(Oc1ccc(C(=O)CN2Cc3cc(C(N)=S)ccc3C2=O)cc1)C(N)=O
InChIInChI=1S/C23H25N3O4S/c1-3-23(4-2,22(25)29)30-17-8-5-14(6-9-17)19(27)13-26-12-16-11-15(20(24)31)7-10-18(16)21(26)28/h5-11H,3-4,12-13H2,1-2H3,(H2,24,31)(H2,25,29)
InChIKeyLYCFTFLIFXRUEC-UHFFFAOYSA-N
XLogP2.58
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate
CID 87323388
ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate
CID 87323534
propan-2-yl 2-[4-[2-[6-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11306772
benzyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate
CID 87323475
ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 11466124
ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 73096477
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 67246715
ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11319343
ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
CID 87323583
2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62023062
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62022879
2-[6-[(4-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetamide
CID 10018501

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide?
The IUPAC name of 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide (CID 87893854) is 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide.
What is the SMILES notation for 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide?
The canonical SMILES for 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide is CCC(CC)(Oc1ccc(C(=O)CN2Cc3cc(C(N)=S)ccc3C2=O)cc1)C(N)=O.
What is the InChIKey of 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide?
The InChIKey is LYCFTFLIFXRUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-23(4-2,22(25)29)30-17-8-5-14(6-9-17)19(27)13-26-12-16-11-15(20(24)31)7-10-18(16)21(26)28/h5-11H,3-4,12-13H2,1-2H3,(H2,24,31)(H2,25,29).
What are the key properties of 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide?
2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide has a molecular weight of 439.54 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide is sourced from PubChem (CID 87893854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).