2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride

C16H19BrCl3N3S2 — CID 162390867

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

2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride (PubChem CID 162390867) has the molecular formula C16H19BrCl3N3S2 and a molecular weight of 503.75 g/mol. Its IUPAC name is 2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride.

Molecular Properties

• Compound Name: 2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride
• PubChem CID: 162390867
• Molecular Formula: C16H19BrCl3N3S2
• Molecular Weight: 503.75 g/mol
• Exact Mass: 500.93
• IUPAC Name: 2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride
• SMILES: CC[C@H](N)Cc1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.Cl.Cl
• InChI: InChI=1S/C16H17BrClN3S2.2ClH/c1-2-9(19)6-12-14(17)15-16(23-12)11(7-13(18)21-15)20-8-10-4-3-5-22-10;;/h3-5,7,9H,2,6,8,19H2,1H3,(H,20,21);2*1H/t9-;;/m0../s1
• InChIKey: WHCJLLTXCZVINQ-WWPIYYJJSA-N
• XLogP: 6.51
• TPSA: 50.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.75
LogP ≤ 5	6.51
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-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride?

The IUPAC name of 2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride (CID 162390867) is 2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride.

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

The canonical SMILES for 2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride is CC[C@H](N)Cc1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.Cl.Cl.

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

The InChIKey is WHCJLLTXCZVINQ-WWPIYYJJSA-N. The full InChI is InChI=1S/C16H17BrClN3S2.2ClH/c1-2-9(19)6-12-14(17)15-16(23-12)11(7-13(18)21-15)20-8-10-4-3-5-22-10;;/h3-5,7,9H,2,6,8,19H2,1H3,(H,20,21);2*1H/t9-;;/m0../s1.

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

2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride has a molecular weight of 503.75 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride is sourced from PubChem (CID 162390867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).