6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide

C20H21N3O2S — CID 46830216

IUPAC6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNC(=O)c1sc2nc3c(c(/C=C/c4ccco4)c2c1N)CCCCCC3
InChIInChI=1S/C20H21N3O2S/c21-17-16-14(10-9-12-6-5-11-25-12)13-7-3-1-2-4-8-15(13)23-20(16)26-18(17)19(22)24/h5-6,9-11H,1-4,7-8,21H2,(H2,22,24)/b10-9+
InChIKeyGAPXEUQVAPEONE-MDZDMXLPSA-N
MW367.47 g/mol
LogP4.40
Rot. Bonds3

About 6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 46830216) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID46830216
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNC(=O)c1sc2nc3c(c(/C=C/c4ccco4)c2c1N)CCCCCC3
InChIInChI=1S/C20H21N3O2S/c21-17-16-14(10-9-12-6-5-11-25-12)13-7-3-1-2-4-8-15(13)23-20(16)26-18(17)19(22)24/h5-6,9-11H,1-4,7-8,21H2,(H2,22,24)/b10-9+
InChIKeyGAPXEUQVAPEONE-MDZDMXLPSA-N
XLogP4.40
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide (CID 46830216) is 6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide is NC(=O)c1sc2nc3c(c(/C=C/c4ccco4)c2c1N)CCCCCC3.
What is the InChIKey of 6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is GAPXEUQVAPEONE-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21N3O2S/c21-17-16-14(10-9-12-6-5-11-25-12)13-7-3-1-2-4-8-15(13)23-20(16)26-18(17)19(22)24/h5-6,9-11H,1-4,7-8,21H2,(H2,22,24)/b10-9+.
What are the key properties of 6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[(E)-2-(furan-2-yl)ethenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 46830216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).