12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C15H14N4O2S — CID 87052401

IUPAC12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(Cc1cccs1)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C15H14N4O2S/c20-14(8-10-2-1-7-22-10)18-6-4-11-12(9-18)17-13-3-5-16-19(13)15(11)21/h1-3,5,7,16H,4,6,8-9H2
InChIKeyKWXZNYYZAUEGMF-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.21
Rot. Bonds2

About 12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052401) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052401
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(Cc1cccs1)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C15H14N4O2S/c20-14(8-10-2-1-7-22-10)18-6-4-11-12(9-18)17-13-3-5-16-19(13)15(11)21/h1-3,5,7,16H,4,6,8-9H2
InChIKeyKWXZNYYZAUEGMF-UHFFFAOYSA-N
XLogP1.21
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052401) is 12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(Cc1cccs1)N1CCc2c(nc3cc[nH]n3c2=O)C1.
What is the InChIKey of 12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is KWXZNYYZAUEGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c20-14(8-10-2-1-7-22-10)18-6-4-11-12(9-18)17-13-3-5-16-19(13)15(11)21/h1-3,5,7,16H,4,6,8-9H2.
What are the key properties of 12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 314.37 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-thiophen-2-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).