3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate

C24H29ClN2O5S — CID 54785804

IUPAC3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1OC
InChIInChI=1S/C24H29ClN2O5S/c1-30-20-14-18(19(25)15-21(20)31-2)16-26-24(33)27-22(28)11-6-12-23(29)32-13-7-10-17-8-4-3-5-9-17/h3-5,8-9,14-15H,6-7,10-13,16H2,1-2H3,(H2,26,27,28,33)
InChIKeyFOIYUTHSFHZREB-UHFFFAOYSA-N
MW493.03 g/mol
LogP4.19
Rot. Bonds12

About 3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate (PubChem CID 54785804) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is 3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate
PubChem CID54785804
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Name3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1OC
InChIInChI=1S/C24H29ClN2O5S/c1-30-20-14-18(19(25)15-21(20)31-2)16-26-24(33)27-22(28)11-6-12-23(29)32-13-7-10-17-8-4-3-5-9-17/h3-5,8-9,14-15H,6-7,10-13,16H2,1-2H3,(H2,26,27,28,33)
InChIKeyFOIYUTHSFHZREB-UHFFFAOYSA-N
XLogP4.19
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791261
2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
CID 46762743
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4935034
2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
CID 17194431
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 54785753
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate (CID 54785804) is 3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate is COc1cc(Cl)c(CNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1OC.
What is the InChIKey of 3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate?
The InChIKey is FOIYUTHSFHZREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-30-20-14-18(19(25)15-21(20)31-2)16-26-24(33)27-22(28)11-6-12-23(29)32-13-7-10-17-8-4-3-5-9-17/h3-5,8-9,14-15H,6-7,10-13,16H2,1-2H3,(H2,26,27,28,33).
What are the key properties of 3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate has a molecular weight of 493.03 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 54785804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).