6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one

C13H22N2OS — CID 71094713

IUPAC6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(C(C)(C)C)CCC2C=CSC21
InChIInChI=1S/C13H22N2OS/c1-13(2,3)15-7-5-9-6-8-17-11(9)10(14-4)12(15)16/h6,8-11,14H,5,7H2,1-4H3
InChIKeyKDVKAOVHMNABNE-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.85
Rot. Bonds1

About 6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one

6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one (PubChem CID 71094713) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one.

Molecular Properties

Compound Name6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one
PubChem CID71094713
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(C(C)(C)C)CCC2C=CSC21
InChIInChI=1S/C13H22N2OS/c1-13(2,3)15-7-5-9-6-8-17-11(9)10(14-4)12(15)16/h6,8-11,14H,5,7H2,1-4H3
InChIKeyKDVKAOVHMNABNE-UHFFFAOYSA-N
XLogP1.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one?
The IUPAC name of 6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one (CID 71094713) is 6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one.
What is the SMILES notation for 6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one?
The canonical SMILES for 6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one is CNC1C(=O)N(C(C)(C)C)CCC2C=CSC21.
What is the InChIKey of 6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one?
The InChIKey is KDVKAOVHMNABNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-13(2,3)15-7-5-9-6-8-17-11(9)10(14-4)12(15)16/h6,8-11,14H,5,7H2,1-4H3.
What are the key properties of 6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one?
6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one has a molecular weight of 254.40 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-(methylamino)-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one is sourced from PubChem (CID 71094713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).