methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate

C18H20FN3O5S2 — CID 42585208

IUPACmethyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H20FN3O5S2/c1-27-18(24)17-15(7-10-28-17)20-16(23)12-22-9-4-8-21(29(22,25)26)11-13-5-2-3-6-14(13)19/h2-3,5-7,10H,4,8-9,11-12H2,1H3,(H,20,23)
InChIKeyLYJVIGCEIQMNJY-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.07
Rot. Bonds6

About methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 42585208) has the molecular formula C18H20FN3O5S2 and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID42585208
Molecular FormulaC18H20FN3O5S2
Molecular Weight441.51 g/mol
Exact Mass441.08
IUPAC Namemethyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H20FN3O5S2/c1-27-18(24)17-15(7-10-28-17)20-16(23)12-22-9-4-8-21(29(22,25)26)11-13-5-2-3-6-14(13)19/h2-3,5-7,10H,4,8-9,11-12H2,1H3,(H,20,23)
InChIKeyLYJVIGCEIQMNJY-UHFFFAOYSA-N
XLogP2.07
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate (CID 42585208) is methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccccc2F)S1(=O)=O.
What is the InChIKey of methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is LYJVIGCEIQMNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S2/c1-27-18(24)17-15(7-10-28-17)20-16(23)12-22-9-4-8-21(29(22,25)26)11-13-5-2-3-6-14(13)19/h2-3,5-7,10H,4,8-9,11-12H2,1H3,(H,20,23).
What are the key properties of methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 42585208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).