ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate

C15H9Cl3F2INO3S — CID 177239166

IUPACethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)ccc(I)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C15H9Cl3F2INO3S/c1-2-25-14(24)10-8(5-9(15(18,19)20)22-13(10)23)26-12-6(16)3-4-7(21)11(12)17/h3-5H,2H2,1H3,(H,22,23)
InChIKeyKTOGIFUQKQICGW-UHFFFAOYSA-N
MW554.57 g/mol
LogP5.90
Rot. Bonds5

About ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate

ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177239166) has the molecular formula C15H9Cl3F2INO3S and a molecular weight of 554.57 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID177239166
Molecular FormulaC15H9Cl3F2INO3S
Molecular Weight554.57 g/mol
Exact Mass552.84
IUPAC Nameethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)ccc(I)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C15H9Cl3F2INO3S/c1-2-25-14(24)10-8(5-9(15(18,19)20)22-13(10)23)26-12-6(16)3-4-7(21)11(12)17/h3-5H,2H2,1H3,(H,22,23)
InChIKeyKTOGIFUQKQICGW-UHFFFAOYSA-N
XLogP5.90
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 177239166) is ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)ccc(I)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is KTOGIFUQKQICGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3F2INO3S/c1-2-25-14(24)10-8(5-9(15(18,19)20)22-13(10)23)26-12-6(16)3-4-7(21)11(12)17/h3-5H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 554.57 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).