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

C17H15N3OS — CID 1201904

IUPAC6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3
InChIInChI=1S/C17H15N3OS/c18-14-13-12(9-5-2-1-3-6-9)10-7-4-8-11(10)20-17(13)22-15(14)16(19)21/h1-3,5-6H,4,7-8,18H2,(H2,19,21)
InChIKeyNOJUNBFTWAOWAI-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.13
Rot. Bonds2

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

6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 1201904) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID1201904
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3
InChIInChI=1S/C17H15N3OS/c18-14-13-12(9-5-2-1-3-6-9)10-7-4-8-11(10)20-17(13)22-15(14)16(19)21/h1-3,5-6H,4,7-8,18H2,(H2,19,21)
InChIKeyNOJUNBFTWAOWAI-UHFFFAOYSA-N
XLogP3.13
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 1201904) is 6-amino-8-phenyl-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-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is NC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3.
What is the InChIKey of 6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is NOJUNBFTWAOWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c18-14-13-12(9-5-2-1-3-6-9)10-7-4-8-11(10)20-17(13)22-15(14)16(19)21/h1-3,5-6H,4,7-8,18H2,(H2,19,21).
What are the key properties of 6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 1201904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).