ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate

C17H16Cl2N2O4S — CID 3816069

IUPACethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate
SMILESCCOC(=O)CSC(=O)Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C17H16Cl2N2O4S/c1-2-25-15(22)10-26-17(24)20-14-7-4-8-21(16(14)23)9-11-12(18)5-3-6-13(11)19/h3-8H,2,9-10H2,1H3,(H,20,24)
InChIKeyAJNRASUZHQXLRH-UHFFFAOYSA-N
MW415.30 g/mol
LogP4.03
Rot. Bonds6

About ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate

ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate (PubChem CID 3816069) has the molecular formula C17H16Cl2N2O4S and a molecular weight of 415.30 g/mol. Its IUPAC name is ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate
PubChem CID3816069
Molecular FormulaC17H16Cl2N2O4S
Molecular Weight415.30 g/mol
Exact Mass414.02
IUPAC Nameethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate
SMILESCCOC(=O)CSC(=O)Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C17H16Cl2N2O4S/c1-2-25-15(22)10-26-17(24)20-14-7-4-8-21(16(14)23)9-11-12(18)5-3-6-13(11)19/h3-8H,2,9-10H2,1H3,(H,20,24)
InChIKeyAJNRASUZHQXLRH-UHFFFAOYSA-N
XLogP4.03
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate (CID 3816069) is ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate is CCOC(=O)CSC(=O)Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O.
What is the InChIKey of ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate?
The InChIKey is AJNRASUZHQXLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4S/c1-2-25-15(22)10-26-17(24)20-14-7-4-8-21(16(14)23)9-11-12(18)5-3-6-13(11)19/h3-8H,2,9-10H2,1H3,(H,20,24).
What are the key properties of ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate?
ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate has a molecular weight of 415.30 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylsulfanyl]acetate is sourced from PubChem (CID 3816069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).