S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate

C17H19Cl2N3O2S — CID 154687749

IUPACS-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate
SMILESCC(=O)SCCn1cc(C(C)(C)NC(=O)c2cc(Cl)cc(Cl)c2)cn1
InChIInChI=1S/C17H19Cl2N3O2S/c1-11(23)25-5-4-22-10-13(9-20-22)17(2,3)21-16(24)12-6-14(18)8-15(19)7-12/h6-10H,4-5H2,1-3H3,(H,21,24)
InChIKeyILQRPZJJBAGCFT-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.13
Rot. Bonds6

About S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate

S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate (PubChem CID 154687749) has the molecular formula C17H19Cl2N3O2S and a molecular weight of 400.33 g/mol. Its IUPAC name is S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate
PubChem CID154687749
Molecular FormulaC17H19Cl2N3O2S
Molecular Weight400.33 g/mol
Exact Mass399.06
IUPAC NameS-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate
SMILESCC(=O)SCCn1cc(C(C)(C)NC(=O)c2cc(Cl)cc(Cl)c2)cn1
InChIInChI=1S/C17H19Cl2N3O2S/c1-11(23)25-5-4-22-10-13(9-20-22)17(2,3)21-16(24)12-6-14(18)8-15(19)7-12/h6-10H,4-5H2,1-3H3,(H,21,24)
InChIKeyILQRPZJJBAGCFT-UHFFFAOYSA-N
XLogP4.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[2-[1-(2-methylsulfanylethyl)triazol-4-yl]propan-2-yl]benzamide
CID 154687798
(2R)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide
CID 97250859
3,5-dichloro-N-(4-ethylsulfanyl-2-methyl-3-oxobutan-2-yl)benzamide
CID 54220848
3,5-dichloro-N-(2-methyl-1-oxopropan-2-yl)benzamide
CID 175166740
3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide
CID 99700724
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
2-(4-chlorophenyl)-2-[(1-propylpyrazole-4-carbonyl)amino]butanoic acid
CID 120977736
3,5-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 31843005
S-[2-(triazol-1-yl)ethyl] ethanethioate
CID 10464755
3,5-dichloro-N-(4-chloro-2,2-dimethylbutyl)benzamide
CID 114149347
3,5-dichloro-N-propylbenzamide
CID 2767298
N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19331985

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate?
The IUPAC name of S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate (CID 154687749) is S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate is CC(=O)SCCn1cc(C(C)(C)NC(=O)c2cc(Cl)cc(Cl)c2)cn1.
What is the InChIKey of S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate?
The InChIKey is ILQRPZJJBAGCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2S/c1-11(23)25-5-4-22-10-13(9-20-22)17(2,3)21-16(24)12-6-14(18)8-15(19)7-12/h6-10H,4-5H2,1-3H3,(H,21,24).
What are the key properties of S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate?
S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate has a molecular weight of 400.33 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[2-[(3,5-dichlorobenzoyl)amino]propan-2-yl]pyrazol-1-yl]ethyl] ethanethioate is sourced from PubChem (CID 154687749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).