6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

C22H25N3O2S — CID 1025302

IUPAC6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1
InChIInChI=1S/C22H25N3O2S/c1-2-27-16-11-9-15(10-12-16)24-21(26)20-19(23)17-13-14-7-5-3-4-6-8-18(14)25-22(17)28-20/h9-13H,2-8,23H2,1H3,(H,24,26)
InChIKeyJBVFEYCDUXNKCQ-UHFFFAOYSA-N
MW395.53 g/mol
LogP5.19
Rot. Bonds4

About 6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 1025302) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID1025302
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1
InChIInChI=1S/C22H25N3O2S/c1-2-27-16-11-9-15(10-12-16)24-21(26)20-19(23)17-13-14-7-5-3-4-6-8-18(14)25-22(17)28-20/h9-13H,2-8,23H2,1H3,(H,24,26)
InChIKeyJBVFEYCDUXNKCQ-UHFFFAOYSA-N
XLogP5.19
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.19
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-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (CID 1025302) is 6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is CCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1.
What is the InChIKey of 6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is JBVFEYCDUXNKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-2-27-16-11-9-15(10-12-16)24-21(26)20-19(23)17-13-14-7-5-3-4-6-8-18(14)25-22(17)28-20/h9-13H,2-8,23H2,1H3,(H,24,26).
What are the key properties of 6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(4-ethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 1025302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).