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

C22H21N3O2S — CID 46884244

IUPAC6-amino-8-(1-benzofuran-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNC(=O)c1sc2nc3c(c(-c4cc5ccccc5o4)c2c1N)CCCCCC3
InChIInChI=1S/C22H21N3O2S/c23-19-18-17(16-11-12-7-5-6-10-15(12)27-16)13-8-3-1-2-4-9-14(13)25-22(18)28-20(19)21(24)26/h5-7,10-11H,1-4,8-9,23H2,(H2,24,26)
InChIKeySDTHLSZHADBMSE-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.05
Rot. Bonds2

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

6-amino-8-(1-benzofuran-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 46884244) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 6-amino-8-(1-benzofuran-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-8-(1-benzofuran-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID46884244
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name6-amino-8-(1-benzofuran-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNC(=O)c1sc2nc3c(c(-c4cc5ccccc5o4)c2c1N)CCCCCC3
InChIInChI=1S/C22H21N3O2S/c23-19-18-17(16-11-12-7-5-6-10-15(12)27-16)13-8-3-1-2-4-9-14(13)25-22(18)28-20(19)21(24)26/h5-7,10-11H,1-4,8-9,23H2,(H2,24,26)
InChIKeySDTHLSZHADBMSE-UHFFFAOYSA-N
XLogP5.05
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(1-benzofuran-2-yl)-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-(1-benzofuran-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide (CID 46884244) is 6-amino-8-(1-benzofuran-2-yl)-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-(1-benzofuran-2-yl)-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-(1-benzofuran-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide is NC(=O)c1sc2nc3c(c(-c4cc5ccccc5o4)c2c1N)CCCCCC3.
What is the InChIKey of 6-amino-8-(1-benzofuran-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is SDTHLSZHADBMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c23-19-18-17(16-11-12-7-5-6-10-15(12)27-16)13-8-3-1-2-4-9-14(13)25-22(18)28-20(19)21(24)26/h5-7,10-11H,1-4,8-9,23H2,(H2,24,26).
What are the key properties of 6-amino-8-(1-benzofuran-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-8-(1-benzofuran-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(1-benzofuran-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 46884244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).