6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide

C19H19N3OS — CID 680201

IUPAC6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2)sc2nc3c(cc12)CCCCC3
InChIInChI=1S/C19H19N3OS/c20-16-14-11-12-7-3-1-6-10-15(12)22-19(14)24-17(16)18(23)21-13-8-4-2-5-9-13/h2,4-5,8-9,11H,1,3,6-7,10,20H2,(H,21,23)
InChIKeyXLUWDRNECAPOQW-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.40
Rot. Bonds2

About 6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 680201) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID680201
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2)sc2nc3c(cc12)CCCCC3
InChIInChI=1S/C19H19N3OS/c20-16-14-11-12-7-3-1-6-10-15(12)22-19(14)24-17(16)18(23)21-13-8-4-2-5-9-13/h2,4-5,8-9,11H,1,3,6-7,10,20H2,(H,21,23)
InChIKeyXLUWDRNECAPOQW-UHFFFAOYSA-N
XLogP4.40
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide (CID 680201) is 6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide is Nc1c(C(=O)Nc2ccccc2)sc2nc3c(cc12)CCCCC3.
What is the InChIKey of 6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is XLUWDRNECAPOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c20-16-14-11-12-7-3-1-6-10-15(12)22-19(14)24-17(16)18(23)21-13-8-4-2-5-9-13/h2,4-5,8-9,11H,1,3,6-7,10,20H2,(H,21,23).
What are the key properties of 6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 680201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).