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

C14H20N2O2S — CID 23554622

IUPAC8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCOC2)CCc2ccsc21
InChIInChI=1S/C14H20N2O2S/c1-15-12-13-11(4-7-19-13)2-5-16(14(12)17)8-10-3-6-18-9-10/h4,7,10,12,15H,2-3,5-6,8-9H2,1H3
InChIKeyXLRIEBGQDJHVHY-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.43
Rot. Bonds3

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

8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (PubChem CID 23554622) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
PubChem CID23554622
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCOC2)CCc2ccsc21
InChIInChI=1S/C14H20N2O2S/c1-15-12-13-11(4-7-19-13)2-5-16(14(12)17)8-10-3-6-18-9-10/h4,7,10,12,15H,2-3,5-6,8-9H2,1H3
InChIKeyXLRIEBGQDJHVHY-UHFFFAOYSA-N
XLogP1.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (CID 23554622) is 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is CNC1C(=O)N(CC2CCOC2)CCc2ccsc21.
What is the InChIKey of 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The InChIKey is XLRIEBGQDJHVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-15-12-13-11(4-7-19-13)2-5-16(14(12)17)8-10-3-6-18-9-10/h4,7,10,12,15H,2-3,5-6,8-9H2,1H3.
What are the key properties of 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one has a molecular weight of 280.39 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is sourced from PubChem (CID 23554622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).