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

C21H23N3OS — CID 1023420

IUPAC6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)c1C
InChIInChI=1S/C21H23N3OS/c1-12-7-6-10-16(13(12)2)23-20(25)19-18(22)15-11-14-8-4-3-5-9-17(14)24-21(15)26-19/h6-7,10-11H,3-5,8-9,22H2,1-2H3,(H,23,25)
InChIKeyAIRXSPPQOYAOJD-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.02
Rot. Bonds2

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

6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 1023420) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID1023420
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)c1C
InChIInChI=1S/C21H23N3OS/c1-12-7-6-10-16(13(12)2)23-20(25)19-18(22)15-11-14-8-4-3-5-9-17(14)24-21(15)26-19/h6-7,10-11H,3-5,8-9,22H2,1-2H3,(H,23,25)
InChIKeyAIRXSPPQOYAOJD-UHFFFAOYSA-N
XLogP5.02
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide (CID 1023420) is 6-amino-N-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide is Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)c1C.
What is the InChIKey of 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is AIRXSPPQOYAOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-12-7-6-10-16(13(12)2)23-20(25)19-18(22)15-11-14-8-4-3-5-9-17(14)24-21(15)26-19/h6-7,10-11H,3-5,8-9,22H2,1-2H3,(H,23,25).
What are the key properties of 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 1023420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).