5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C20H14FN3O2S — CID 91632568

IUPAC5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1cc2ccccc2s1)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C20H14FN3O2S/c21-13-5-6-18-22-15-7-8-23(11-14(15)19(25)24(18)10-13)20(26)17-9-12-3-1-2-4-16(12)27-17/h1-6,9-10H,7-8,11H2
InChIKeyFRBCIXORELENBP-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.25
Rot. Bonds1

About 5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632568) has the molecular formula C20H14FN3O2S and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632568
Molecular FormulaC20H14FN3O2S
Molecular Weight379.42 g/mol
Exact Mass379.08
IUPAC Name5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1cc2ccccc2s1)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C20H14FN3O2S/c21-13-5-6-18-22-15-7-8-23(11-14(15)19(25)24(18)10-13)20(26)17-9-12-3-1-2-4-16(12)27-17/h1-6,9-10H,7-8,11H2
InChIKeyFRBCIXORELENBP-UHFFFAOYSA-N
XLogP3.25
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632568) is 5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(c1cc2ccccc2s1)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of 5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is FRBCIXORELENBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S/c21-13-5-6-18-22-15-7-8-23(11-14(15)19(25)24(18)10-13)20(26)17-9-12-3-1-2-4-16(12)27-17/h1-6,9-10H,7-8,11H2.
What are the key properties of 5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 379.42 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophene-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).