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

C13H20N2OS — CID 23554901

IUPAC8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(CC(C)C)CCc2ccsc21
InChIInChI=1S/C13H20N2OS/c1-9(2)8-15-6-4-10-5-7-17-12(10)11(14-3)13(15)16/h5,7,9,11,14H,4,6,8H2,1-3H3
InChIKeyFUZXUPAJYMGBRP-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.05
Rot. Bonds3

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

8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (PubChem CID 23554901) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
PubChem CID23554901
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(CC(C)C)CCc2ccsc21
InChIInChI=1S/C13H20N2OS/c1-9(2)8-15-6-4-10-5-7-17-12(10)11(14-3)13(15)16/h5,7,9,11,14H,4,6,8H2,1-3H3
InChIKeyFUZXUPAJYMGBRP-UHFFFAOYSA-N
XLogP2.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (CID 23554901) is 8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is CNC1C(=O)N(CC(C)C)CCc2ccsc21.
What is the InChIKey of 8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The InChIKey is FUZXUPAJYMGBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9(2)8-15-6-4-10-5-7-17-12(10)11(14-3)13(15)16/h5,7,9,11,14H,4,6,8H2,1-3H3.
What are the key properties of 8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one has a molecular weight of 252.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is sourced from PubChem (CID 23554901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).