6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide

C23H20FN3O2S — CID 3832258

IUPAC6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccc(F)cc2)sc2nc3c(c(-c4ccco4)c12)CCCCC3
InChIInChI=1S/C23H20FN3O2S/c24-13-8-10-14(11-9-13)26-22(28)21-20(25)19-18(17-7-4-12-29-17)15-5-2-1-3-6-16(15)27-23(19)30-21/h4,7-12H,1-3,5-6,25H2,(H,26,28)
InChIKeyKSBPDXSIWIHELB-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.80
Rot. Bonds3

About 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 3832258) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID3832258
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccc(F)cc2)sc2nc3c(c(-c4ccco4)c12)CCCCC3
InChIInChI=1S/C23H20FN3O2S/c24-13-8-10-14(11-9-13)26-22(28)21-20(25)19-18(17-7-4-12-29-17)15-5-2-1-3-6-16(15)27-23(19)30-21/h4,7-12H,1-3,5-6,25H2,(H,26,28)
InChIKeyKSBPDXSIWIHELB-UHFFFAOYSA-N
XLogP5.80
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide (CID 3832258) is 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide is Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc3c(c(-c4ccco4)c12)CCCCC3.
What is the InChIKey of 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is KSBPDXSIWIHELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c24-13-8-10-14(11-9-13)26-22(28)21-20(25)19-18(17-7-4-12-29-17)15-5-2-1-3-6-16(15)27-23(19)30-21/h4,7-12H,1-3,5-6,25H2,(H,26,28).
What are the key properties of 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 3832258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).