6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide

C21H17N3OS — CID 1041214

IUPAC6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccc3ccccc3c2)sc2nc3c(cc12)CCC3
InChIInChI=1S/C21H17N3OS/c22-18-16-11-14-6-3-7-17(14)24-21(16)26-19(18)20(25)23-15-9-8-12-4-1-2-5-13(12)10-15/h1-2,4-5,8-11H,3,6-7,22H2,(H,23,25)
InChIKeyAETYORHBMXCCIB-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.77
Rot. Bonds2

About 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 1041214) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID1041214
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccc3ccccc3c2)sc2nc3c(cc12)CCC3
InChIInChI=1S/C21H17N3OS/c22-18-16-11-14-6-3-7-17(14)24-21(16)26-19(18)20(25)23-15-9-8-12-4-1-2-5-13(12)10-15/h1-2,4-5,8-11H,3,6-7,22H2,(H,23,25)
InChIKeyAETYORHBMXCCIB-UHFFFAOYSA-N
XLogP4.77
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide (CID 1041214) is 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide is Nc1c(C(=O)Nc2ccc3ccccc3c2)sc2nc3c(cc12)CCC3.
What is the InChIKey of 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is AETYORHBMXCCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c22-18-16-11-14-6-3-7-17(14)24-21(16)26-19(18)20(25)23-15-9-8-12-4-1-2-5-13(12)10-15/h1-2,4-5,8-11H,3,6-7,22H2,(H,23,25).
What are the key properties of 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 1041214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).