methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate

C17H14FN3O5S2 — CID 91632611

IUPACmethyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C17H14FN3O5S2/c1-26-17(23)15-13(5-7-27-15)28(24,25)20-6-4-12-11(9-20)16(22)21-8-10(18)2-3-14(21)19-12/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyNXKFDOFFXZHARP-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.43
Rot. Bonds3

About methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate

methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate (PubChem CID 91632611) has the molecular formula C17H14FN3O5S2 and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate
PubChem CID91632611
Molecular FormulaC17H14FN3O5S2
Molecular Weight423.45 g/mol
Exact Mass423.04
IUPAC Namemethyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C17H14FN3O5S2/c1-26-17(23)15-13(5-7-27-15)28(24,25)20-6-4-12-11(9-20)16(22)21-8-10(18)2-3-14(21)19-12/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyNXKFDOFFXZHARP-UHFFFAOYSA-N
XLogP1.43
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate (CID 91632611) is methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate?
The InChIKey is NXKFDOFFXZHARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O5S2/c1-26-17(23)15-13(5-7-27-15)28(24,25)20-6-4-12-11(9-20)16(22)21-8-10(18)2-3-14(21)19-12/h2-3,5,7-8H,4,6,9H2,1H3.
What are the key properties of methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate?
methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 91632611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).