3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine

C21H29BrClN3S2 — CID 170644260

About 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine

3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine (PubChem CID 170644260) has the molecular formula C21H29BrClN3S2 and a molecular weight of 502.98 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine.

Molecular Properties

• Compound Name: 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine
• PubChem CID: 170644260
• Molecular Formula: C21H29BrClN3S2
• Molecular Weight: 502.98 g/mol
• Exact Mass: 501.07
• IUPAC Name: 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine
• SMILES: CC.CC1CCCC(N)C1.Clc1cc(NCc2cccs2)c2scc(Br)c2n1
• InChI: InChI=1S/C12H8BrClN2S2.C7H15N.C2H6/c13-8-6-18-12-9(4-10(14)16-11(8)12)15-5-7-2-1-3-17-7;1-6-3-2-4-7(8)5-6;1-2/h1-4,6H,5H2,(H,15,16);6-7H,2-5,8H2,1H3;1-2H3
• InChIKey: XHJKOCAMZJOEIX-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 50.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	7.94
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 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine?

The IUPAC name of 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine (CID 170644260) is 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine.

What is the SMILES notation for 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine?

The canonical SMILES for 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine is CC.CC1CCCC(N)C1.Clc1cc(NCc2cccs2)c2scc(Br)c2n1.

What is the InChIKey of 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine?

The InChIKey is XHJKOCAMZJOEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2S2.C7H15N.C2H6/c13-8-6-18-12-9(4-10(14)16-11(8)12)15-5-7-2-1-3-17-7;1-6-3-2-4-7(8)5-6;1-2/h1-4,6H,5H2,(H,15,16);6-7H,2-5,8H2,1H3;1-2H3.

What are the key properties of 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine?

3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine has a molecular weight of 502.98 g/mol, XLogP of 7.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine is sourced from PubChem (CID 170644260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).