N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

C14H12BrN3SSe — CID 82687533

About N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 82687533) has the molecular formula C14H12BrN3SSe and a molecular weight of 413.20 g/mol. Its IUPAC name is N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.

Molecular Properties

• Compound Name: N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
• PubChem CID: 82687533
• Molecular Formula: C14H12BrN3SSe
• Molecular Weight: 413.20 g/mol
• Exact Mass: 412.91
• IUPAC Name: N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
• SMILES: Brc1cc2c(s1)CCCC2Nc1cccc2c1N=[Se]=N2
• InChI: InChI=1S/C14H12BrN3SSe/c15-13-7-8-9(3-2-6-12(8)19-13)16-10-4-1-5-11-14(10)18-20-17-11/h1,4-5,7,9,16H,2-3,6H2
• InChIKey: LSAYXAYKBNYTFK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.20
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?

The IUPAC name of N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 82687533) is N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.

What is the SMILES notation for N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?

The canonical SMILES for N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is Brc1cc2c(s1)CCCC2Nc1cccc2c1N=[Se]=N2.

What is the InChIKey of N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?

The InChIKey is LSAYXAYKBNYTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3SSe/c15-13-7-8-9(3-2-6-12(8)19-13)16-10-4-1-5-11-14(10)18-20-17-11/h1,4-5,7,9,16H,2-3,6H2.

What are the key properties of N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?

N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 413.20 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 82687533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).