2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile

C15H22N2OS — CID 170601945

About 2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile

2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile (PubChem CID 170601945) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
• PubChem CID: 170601945
• Molecular Formula: C15H22N2OS
• Molecular Weight: 278.42 g/mol
• Exact Mass: 278.15
• IUPAC Name: 2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
• SMILES: CC(C)C1(C(C)C)CCOCc2sc(N)c(C#N)c21
• InChI: InChI=1S/C15H22N2OS/c1-9(2)15(10(3)4)5-6-18-8-12-13(15)11(7-16)14(17)19-12/h9-10H,5-6,8,17H2,1-4H3
• InChIKey: DBNHJZMSKDUCFG-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 59.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.42
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile?

The IUPAC name of 2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile (CID 170601945) is 2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile.

What is the SMILES notation for 2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile?

The canonical SMILES for 2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile is CC(C)C1(C(C)C)CCOCc2sc(N)c(C#N)c21.

What is the InChIKey of 2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile?

The InChIKey is DBNHJZMSKDUCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-9(2)15(10(3)4)5-6-18-8-12-13(15)11(7-16)14(17)19-12/h9-10H,5-6,8,17H2,1-4H3.

What are the key properties of 2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile?

2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile has a molecular weight of 278.42 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile is sourced from PubChem (CID 170601945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).