8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one

C13H14N4OS — CID 23554610

IUPAC8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(c2ccncn2)CCc2ccsc21
InChIInChI=1S/C13H14N4OS/c1-14-11-12-9(4-7-19-12)3-6-17(13(11)18)10-2-5-15-8-16-10/h2,4-5,7-8,11,14H,3,6H2,1H3
InChIKeyKZMXWSABXOPZCJ-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.39
Rot. Bonds2

About 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one

8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (PubChem CID 23554610) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
PubChem CID23554610
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(c2ccncn2)CCc2ccsc21
InChIInChI=1S/C13H14N4OS/c1-14-11-12-9(4-7-19-12)3-6-17(13(11)18)10-2-5-15-8-16-10/h2,4-5,7-8,11,14H,3,6H2,1H3
InChIKeyKZMXWSABXOPZCJ-UHFFFAOYSA-N
XLogP1.39
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (CID 23554610) is 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is CNC1C(=O)N(c2ccncn2)CCc2ccsc21.
What is the InChIKey of 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The InChIKey is KZMXWSABXOPZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-14-11-12-9(4-7-19-12)3-6-17(13(11)18)10-2-5-15-8-16-10/h2,4-5,7-8,11,14H,3,6H2,1H3.
What are the key properties of 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one has a molecular weight of 274.35 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is sourced from PubChem (CID 23554610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).