6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

C21H16FN3O2S — CID 1418110

IUPAC6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccc(F)cc2)sc2nc3c(c(-c4ccco4)c12)CCC3
InChIInChI=1S/C21H16FN3O2S/c22-11-6-8-12(9-7-11)24-20(26)19-18(23)17-16(15-5-2-10-27-15)13-3-1-4-14(13)25-21(17)28-19/h2,5-10H,1,3-4,23H2,(H,24,26)
InChIKeyDPSCGOPQFMSLIU-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.02
Rot. Bonds3

About 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 1418110) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID1418110
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccc(F)cc2)sc2nc3c(c(-c4ccco4)c12)CCC3
InChIInChI=1S/C21H16FN3O2S/c22-11-6-8-12(9-7-11)24-20(26)19-18(23)17-16(15-5-2-10-27-15)13-3-1-4-14(13)25-21(17)28-19/h2,5-10H,1,3-4,23H2,(H,24,26)
InChIKeyDPSCGOPQFMSLIU-UHFFFAOYSA-N
XLogP5.02
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.02
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[7.3.0.03,7]dodeca-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[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 1418110) is 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-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[7.3.0.03,7]dodeca-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[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc3c(c(-c4ccco4)c12)CCC3.
What is the InChIKey of 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is DPSCGOPQFMSLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-11-6-8-12(9-7-11)24-20(26)19-18(23)17-16(15-5-2-10-27-15)13-3-1-4-14(13)25-21(17)28-19/h2,5-10H,1,3-4,23H2,(H,24,26).
What are the key properties of 6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-N-(4-fluorophenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 5.02, 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[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 1418110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).