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

C17H12N4OS — CID 110435109

IUPAC1-[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
SMILESCC(=O)c1cccc(Nc2ncnc3c2sc2ncccc23)c1
InChIInChI=1S/C17H12N4OS/c1-10(22)11-4-2-5-12(8-11)21-16-15-14(19-9-20-16)13-6-3-7-18-17(13)23-15/h2-9H,1H3,(H,19,20,21)
InChIKeyHKUBFKIOXXXTHM-UHFFFAOYSA-N
MW320.38 g/mol
LogP4.19
Rot. Bonds3

About 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

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 (PubChem CID 110435109) has the molecular formula C17H12N4OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID110435109
Molecular FormulaC17H12N4OS
Molecular Weight320.38 g/mol
Exact Mass320.07
IUPAC Name1-[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
SMILESCC(=O)c1cccc(Nc2ncnc3c2sc2ncccc23)c1
InChIInChI=1S/C17H12N4OS/c1-10(22)11-4-2-5-12(8-11)21-16-15-14(19-9-20-16)13-6-3-7-18-17(13)23-15/h2-9H,1H3,(H,19,20,21)
InChIKeyHKUBFKIOXXXTHM-UHFFFAOYSA-N
XLogP4.19
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone
CID 110435071
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
1-[3-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]ethanone
CID 17422025
1-[3-[(8-bromoquinazolin-4-yl)amino]phenyl]ethanone
CID 110434526
1-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21011274
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
1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
CID 115028227
N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833996
1-[3-[[3-(aminomethyl)-2-pyridinyl]amino]phenyl]ethanone
CID 82084693
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cccc(Nc2ncnc3c2sc2ncccc23)c1.
What is the InChIKey of 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?
The InChIKey is HKUBFKIOXXXTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4OS/c1-10(22)11-4-2-5-12(8-11)21-16-15-14(19-9-20-16)13-6-3-7-18-17(13)23-15/h2-9H,1H3,(H,19,20,21).
What are the key properties of 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?
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 has a molecular weight of 320.38 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110435109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).