(4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate

C21H22N2O5S — CID 90323403

IUPAC(4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate
SMILESCCCCC(=O)Nc1ccc(C(=O)Oc2ccc(C(N)=S)cc2)c(OC(C)=O)c1
InChIInChI=1S/C21H22N2O5S/c1-3-4-5-19(25)23-15-8-11-17(18(12-15)27-13(2)24)21(26)28-16-9-6-14(7-10-16)20(22)29/h6-12H,3-5H2,1-2H3,(H2,22,29)(H,23,25)
InChIKeyKJNMAIHTVONXMZ-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.59
Rot. Bonds8

About (4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate

(4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate (PubChem CID 90323403) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is (4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate.

Molecular Properties

Compound Name(4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate
PubChem CID90323403
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name(4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate
SMILESCCCCC(=O)Nc1ccc(C(=O)Oc2ccc(C(N)=S)cc2)c(OC(C)=O)c1
InChIInChI=1S/C21H22N2O5S/c1-3-4-5-19(25)23-15-8-11-17(18(12-15)27-13(2)24)21(26)28-16-9-6-14(7-10-16)20(22)29/h6-12H,3-5H2,1-2H3,(H2,22,29)(H,23,25)
InChIKeyKJNMAIHTVONXMZ-UHFFFAOYSA-N
XLogP3.59
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate
CID 90323436
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
CID 90323546
(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553
N-(3-carbamothioyl-4-fluorophenyl)pentanamide
CID 62316646
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
CID 102213434
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
N-[4-[(Z)-but-2-en-2-yl]phenyl]pentanamide;ethane
CID 143185274
acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate
CID 10386671
butyl 4-(decanoylamino)benzoate
CID 3404776
N-(3-carbamothioylphenyl)-4-propoxybutanamide
CID 43248092
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl] acetate
CID 175537934

Frequently Asked Questions

What is the IUPAC name of (4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate?
The IUPAC name of (4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate (CID 90323403) is (4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate.
What is the SMILES notation for (4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate?
The canonical SMILES for (4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate is CCCCC(=O)Nc1ccc(C(=O)Oc2ccc(C(N)=S)cc2)c(OC(C)=O)c1.
What is the InChIKey of (4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate?
The InChIKey is KJNMAIHTVONXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-4-5-19(25)23-15-8-11-17(18(12-15)27-13(2)24)21(26)28-16-9-6-14(7-10-16)20(22)29/h6-12H,3-5H2,1-2H3,(H2,22,29)(H,23,25).
What are the key properties of (4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate?
(4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate has a molecular weight of 414.48 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate is sourced from PubChem (CID 90323403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).