7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H15N3O2S — CID 175416016

IUPAC7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(=O)CSc3ncccn3)ccc2N1
InChIInChI=1S/C16H15N3O2S/c20-14(10-22-16-17-7-2-8-18-16)12-5-6-13-11(9-12)3-1-4-15(21)19-13/h2,5-9H,1,3-4,10H2,(H,19,21)
InChIKeyVPHPLBQARMQQHW-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.73
Rot. Bonds4

About 7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 175416016) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID175416016
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(=O)CSc3ncccn3)ccc2N1
InChIInChI=1S/C16H15N3O2S/c20-14(10-22-16-17-7-2-8-18-16)12-5-6-13-11(9-12)3-1-4-15(21)19-13/h2,5-9H,1,3-4,10H2,(H,19,21)
InChIKeyVPHPLBQARMQQHW-UHFFFAOYSA-N
XLogP2.73
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 175416016) is 7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(C(=O)CSc3ncccn3)ccc2N1.
What is the InChIKey of 7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is VPHPLBQARMQQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-14(10-22-16-17-7-2-8-18-16)12-5-6-13-11(9-12)3-1-4-15(21)19-13/h2,5-9H,1,3-4,10H2,(H,19,21).
What are the key properties of 7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 313.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-pyrimidin-2-ylsulfanylacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 175416016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).