ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate

C51H49Cl4F3N6O12S — CID 158730838

IUPACethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate
SMILESCCOC(=O)c1cc(F)c(SCC)nc1NCc1ccc(OC)cc1.CCOC(=O)c1cc(F)cnc1NCc1ccc(OC)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(F)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C18H21FN2O3S.C16H17FN2O3.C15H11FN2O4.C2Cl4O2/c1-4-24-18(22)14-10-15(19)17(25-5-2)21-16(14)20-11-12-6-8-13(23-3)9-7-12;1-3-22-16(20)14-8-12(17)10-19-15(14)18-9-11-4-6-13(21-2)7-5-11;1-21-11-4-2-9(3-5-11)8-18-13-12(6-10(16)7-17-13)14(19)22-15(18)20;3-1(7)8-2(4,5)6/h6-10H,4-5,11H2,1-3H3,(H,20,21);4-8,10H,3,9H2,1-2H3,(H,18,19);2-7H,8H2,1H3;
InChIKeyILBQQMUYYGKHJV-UHFFFAOYSA-N
MW1168.86 g/mol
LogP11.38
Rot. Bonds17

About ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate

ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate (PubChem CID 158730838) has the molecular formula C51H49Cl4F3N6O12S and a molecular weight of 1168.86 g/mol. Its IUPAC name is ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate.

Molecular Properties

Compound Nameethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate
PubChem CID158730838
Molecular FormulaC51H49Cl4F3N6O12S
Molecular Weight1168.86 g/mol
Exact Mass1166.18
IUPAC Nameethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate
SMILESCCOC(=O)c1cc(F)c(SCC)nc1NCc1ccc(OC)cc1.CCOC(=O)c1cc(F)cnc1NCc1ccc(OC)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(F)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C18H21FN2O3S.C16H17FN2O3.C15H11FN2O4.C2Cl4O2/c1-4-24-18(22)14-10-15(19)17(25-5-2)21-16(14)20-11-12-6-8-13(23-3)9-7-12;1-3-22-16(20)14-8-12(17)10-19-15(14)18-9-11-4-6-13(21-2)7-5-11;1-21-11-4-2-9(3-5-11)8-18-13-12(6-10(16)7-17-13)14(19)22-15(18)20;3-1(7)8-2(4,5)6/h6-10H,4-5,11H2,1-3H3,(H,20,21);4-8,10H,3,9H2,1-2H3,(H,18,19);2-7H,8H2,1H3;
InChIKeyILBQQMUYYGKHJV-UHFFFAOYSA-N
XLogP11.38
TPSA221.53 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.86
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate with MolForge

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Related Compounds

6-Chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate
CID 159108148
2-Chloropyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate
CID 161052865
2,6-Dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine
CID 162216194

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate?
The IUPAC name of ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate (CID 158730838) is ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate.
What is the SMILES notation for ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate?
The canonical SMILES for ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate is CCOC(=O)c1cc(F)c(SCC)nc1NCc1ccc(OC)cc1.CCOC(=O)c1cc(F)cnc1NCc1ccc(OC)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(F)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate?
The InChIKey is ILBQQMUYYGKHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S.C16H17FN2O3.C15H11FN2O4.C2Cl4O2/c1-4-24-18(22)14-10-15(19)17(25-5-2)21-16(14)20-11-12-6-8-13(23-3)9-7-12;1-3-22-16(20)14-8-12(17)10-19-15(14)18-9-11-4-6-13(21-2)7-5-11;1-21-11-4-2-9(3-5-11)8-18-13-12(6-10(16)7-17-13)14(19)22-15(18)20;3-1(7)8-2(4,5)6/h6-10H,4-5,11H2,1-3H3,(H,20,21);4-8,10H,3,9H2,1-2H3,(H,18,19);2-7H,8H2,1H3;.
What are the key properties of ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate?
ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate has a molecular weight of 1168.86 g/mol, XLogP of 11.38, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate is sourced from PubChem (CID 158730838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).