N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine

C17H22BrNS2 — CID 105139244

About N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine

N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine (PubChem CID 105139244) has the molecular formula C17H22BrNS2 and a molecular weight of 384.41 g/mol. Its IUPAC name is N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine
• PubChem CID: 105139244
• Molecular Formula: C17H22BrNS2
• Molecular Weight: 384.41 g/mol
• Exact Mass: 383.04
• IUPAC Name: N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine
• SMILES: CCCNC(Cc1cc(Br)cs1)C1CCCc2sccc21
• InChI: InChI=1S/C17H22BrNS2/c1-2-7-19-16(10-13-9-12(18)11-21-13)14-4-3-5-17-15(14)6-8-20-17/h6,8-9,11,14,16,19H,2-5,7,10H2,1H3
• InChIKey: JGTAOGWMEOOYSI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.41
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine?

The IUPAC name of N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine (CID 105139244) is N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine.

What is the SMILES notation for N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine?

The canonical SMILES for N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(Br)cs1)C1CCCc2sccc21.

What is the InChIKey of N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine?

The InChIKey is JGTAOGWMEOOYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS2/c1-2-7-19-16(10-13-9-12(18)11-21-13)14-4-3-5-17-15(14)6-8-20-17/h6,8-9,11,14,16,19H,2-5,7,10H2,1H3.

What are the key properties of N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine?

N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine has a molecular weight of 384.41 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105139244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).