4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid

C16H10N4O2S — CID 110435135

IUPAC4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3c2sc2ncccc23)cc1
InChIInChI=1S/C16H10N4O2S/c21-16(22)9-3-5-10(6-4-9)20-14-13-12(18-8-19-14)11-2-1-7-17-15(11)23-13/h1-8H,(H,21,22)(H,18,19,20)
InChIKeyDEEWOWGPHVAZCW-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.68
Rot. Bonds3

About 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid

4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid (PubChem CID 110435135) has the molecular formula C16H10N4O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid.

Molecular Properties

Compound Name4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid
PubChem CID110435135
Molecular FormulaC16H10N4O2S
Molecular Weight322.35 g/mol
Exact Mass322.05
IUPAC Name4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3c2sc2ncccc23)cc1
InChIInChI=1S/C16H10N4O2S/c21-16(22)9-3-5-10(6-4-9)20-14-13-12(18-8-19-14)11-2-1-7-17-15(11)23-13/h1-8H,(H,21,22)(H,18,19,20)
InChIKeyDEEWOWGPHVAZCW-UHFFFAOYSA-N
XLogP3.68
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid with MolForge

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Related Compounds

1-[3-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenyl]ethanone
CID 110435109
N-(3,5-dimethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110435091
N-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110435108
4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol
CID 110435132
N-cyclopentyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110432237
4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19152886
N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide
CID 163532259
1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone
CID 110433839
N-(2-morpholin-4-ylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110432243
4-(quinolin-5-ylamino)benzoic acid
CID 62230854
4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid
CID 19144421
4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 693338

Frequently Asked Questions

What is the IUPAC name of 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid?
The IUPAC name of 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid (CID 110435135) is 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid.
What is the SMILES notation for 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid?
The canonical SMILES for 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid is O=C(O)c1ccc(Nc2ncnc3c2sc2ncccc23)cc1.
What is the InChIKey of 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid?
The InChIKey is DEEWOWGPHVAZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2S/c21-16(22)9-3-5-10(6-4-9)20-14-13-12(18-8-19-14)11-2-1-7-17-15(11)23-13/h1-8H,(H,21,22)(H,18,19,20).
What are the key properties of 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid?
4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid has a molecular weight of 322.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid is sourced from PubChem (CID 110435135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).