2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

C19H21BrClN3S2 — CID 170644658

About 2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170644658) has the molecular formula C19H21BrClN3S2 and a molecular weight of 470.89 g/mol. Its IUPAC name is 2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
• PubChem CID: 170644658
• Molecular Formula: C19H21BrClN3S2
• Molecular Weight: 470.89 g/mol
• Exact Mass: 469.00
• IUPAC Name: 2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
• SMILES: NC1CCCCCC1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br
• InChI: InChI=1S/C19H21BrClN3S2/c20-16-17-19(26-18(16)12-6-2-1-3-7-13(12)22)14(9-15(21)24-17)23-10-11-5-4-8-25-11/h4-5,8-9,12-13H,1-3,6-7,10,22H2,(H,23,24)
• InChIKey: SLKDECHMRKNZTD-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 50.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.89
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The IUPAC name of 2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170644658) is 2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

What is the SMILES notation for 2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The canonical SMILES for 2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is NC1CCCCCC1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.

What is the InChIKey of 2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The InChIKey is SLKDECHMRKNZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN3S2/c20-16-17-19(26-18(16)12-6-2-1-3-7-13(12)22)14(9-15(21)24-17)23-10-11-5-4-8-25-11/h4-5,8-9,12-13H,1-3,6-7,10,22H2,(H,23,24).

What are the key properties of 2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 470.89 g/mol, XLogP of 6.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).