2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate

C14H16ClN3O6S — CID 17338793

IUPAC2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16ClN3O6S/c1-23-6-7-24-13(20)5-4-12(19)17-14(25)16-9-2-3-10(15)11(8-9)18(21)22/h2-3,8H,4-7H2,1H3,(H2,16,17,19,25)
InChIKeyZINPIOKTHHIMGV-UHFFFAOYSA-N
MW389.82 g/mol
LogP2.03
Rot. Bonds8

About 2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate

2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 17338793) has the molecular formula C14H16ClN3O6S and a molecular weight of 389.82 g/mol. Its IUPAC name is 2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID17338793
Molecular FormulaC14H16ClN3O6S
Molecular Weight389.82 g/mol
Exact Mass389.04
IUPAC Name2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16ClN3O6S/c1-23-6-7-24-13(20)5-4-12(19)17-14(25)16-9-2-3-10(15)11(8-9)18(21)22/h2-3,8H,4-7H2,1H3,(H2,16,17,19,25)
InChIKeyZINPIOKTHHIMGV-UHFFFAOYSA-N
XLogP2.03
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947175
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4627861
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355898
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide
CID 4934261
3-(4-chloro-3-nitrophenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47324672
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948937
2-amino-N-(4-chloro-3-nitrophenyl)-5-methoxypentanamide
CID 81082778
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17234537

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate (CID 17338793) is 2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is ZINPIOKTHHIMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O6S/c1-23-6-7-24-13(20)5-4-12(19)17-14(25)16-9-2-3-10(15)11(8-9)18(21)22/h2-3,8H,4-7H2,1H3,(H2,16,17,19,25).
What are the key properties of 2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 389.82 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17338793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).