1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one

C20H23N3O2S — CID 88877234

IUPAC1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one
SMILESCc1cc(/N=N/c2cc3c4c(c2)CCCN4CCC3)sc1C(=O)C(C)O
InChIInChI=1S/C20H23N3O2S/c1-12-9-17(26-20(12)19(25)13(2)24)22-21-16-10-14-5-3-7-23-8-4-6-15(11-16)18(14)23/h9-11,13,24H,3-8H2,1-2H3/b22-21+
InChIKeyNTWDDOPOSPUPFD-QURGRASLSA-N
MW369.49 g/mol
LogP4.73
Rot. Bonds4

About 1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one

1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one (PubChem CID 88877234) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one
PubChem CID88877234
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one
SMILESCc1cc(/N=N/c2cc3c4c(c2)CCCN4CCC3)sc1C(=O)C(C)O
InChIInChI=1S/C20H23N3O2S/c1-12-9-17(26-20(12)19(25)13(2)24)22-21-16-10-14-5-3-7-23-8-4-6-15(11-16)18(14)23/h9-11,13,24H,3-8H2,1-2H3/b22-21+
InChIKeyNTWDDOPOSPUPFD-QURGRASLSA-N
XLogP4.73
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one (CID 88877234) is 1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one is Cc1cc(/N=N/c2cc3c4c(c2)CCCN4CCC3)sc1C(=O)C(C)O.
What is the InChIKey of 1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one?
The InChIKey is NTWDDOPOSPUPFD-QURGRASLSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-12-9-17(26-20(12)19(25)13(2)24)22-21-16-10-14-5-3-7-23-8-4-6-15(11-16)18(14)23/h9-11,13,24H,3-8H2,1-2H3/b22-21+.
What are the key properties of 1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one?
1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one has a molecular weight of 369.49 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylthiophen-2-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 88877234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).