[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide

C32H47F2N5O4S — CID 144651266

IUPAC[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide
SMILESCC.CCN(C=O)C1(NC)CC2CC(CCOC)CC2C1.[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1c[nH]c(C)c(O)c1=O
InChIInChI=1S/C15H13F2N3O2S.C15H28N2O2.C2H6/c1-7-13(21)14(22)10(6-20-7)15(19)23-12(18)4-8-2-3-9(16)5-11(8)17;1-4-17(11-18)15(16-2)9-13-7-12(5-6-19-3)8-14(13)10-15;1-2/h2-3,5-6,18-19,21H,4H2,1H3,(H,20,22);11-14,16H,4-10H2,1-3H3;1-2H3/b18-12+,19-15-;;
InChIKeyCLEPDYOODABTOW-YJGCCMLSSA-N
MW635.82 g/mol
LogP5.82
Rot. Bonds10

About [2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide

[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide (PubChem CID 144651266) has the molecular formula C32H47F2N5O4S and a molecular weight of 635.82 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide
PubChem CID144651266
Molecular FormulaC32H47F2N5O4S
Molecular Weight635.82 g/mol
Exact Mass635.33
IUPAC Name[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide
SMILESCC.CCN(C=O)C1(NC)CC2CC(CCOC)CC2C1.[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1c[nH]c(C)c(O)c1=O
InChIInChI=1S/C15H13F2N3O2S.C15H28N2O2.C2H6/c1-7-13(21)14(22)10(6-20-7)15(19)23-12(18)4-8-2-3-9(16)5-11(8)17;1-4-17(11-18)15(16-2)9-13-7-12(5-6-19-3)8-14(13)10-15;1-2/h2-3,5-6,18-19,21H,4H2,1H3,(H,20,22);11-14,16H,4-10H2,1-3H3;1-2H3/b18-12+,19-15-;;
InChIKeyCLEPDYOODABTOW-YJGCCMLSSA-N
XLogP5.82
TPSA142.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.82
LogP ≤ 55.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide?
The IUPAC name of [2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide (CID 144651266) is [2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide.
What is the SMILES notation for [2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide?
The canonical SMILES for [2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide is CC.CCN(C=O)C1(NC)CC2CC(CCOC)CC2C1.[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1c[nH]c(C)c(O)c1=O.
What is the InChIKey of [2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide?
The InChIKey is CLEPDYOODABTOW-YJGCCMLSSA-N. The full InChI is InChI=1S/C15H13F2N3O2S.C15H28N2O2.C2H6/c1-7-13(21)14(22)10(6-20-7)15(19)23-12(18)4-8-2-3-9(16)5-11(8)17;1-4-17(11-18)15(16-2)9-13-7-12(5-6-19-3)8-14(13)10-15;1-2/h2-3,5-6,18-19,21H,4H2,1H3,(H,20,22);11-14,16H,4-10H2,1-3H3;1-2H3/b18-12+,19-15-;;.
What are the key properties of [2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide?
[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide has a molecular weight of 635.82 g/mol, XLogP of 5.82, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide is sourced from PubChem (CID 144651266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).