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

C17H18BrClN4S2 — CID 170644022

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

2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170644022) has the molecular formula C17H18BrClN4S2 and a molecular weight of 457.85 g/mol. Its IUPAC name is 2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
• PubChem CID: 170644022
• Molecular Formula: C17H18BrClN4S2
• Molecular Weight: 457.85 g/mol
• Exact Mass: 455.98
• IUPAC Name: 2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
• SMILES: N[C@@H]1CCCN[C@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br
• InChI: InChI=1S/C17H18BrClN4S2/c18-13-15-16(25-17(13)14-10(20)4-1-5-21-14)11(7-12(19)23-15)22-8-9-3-2-6-24-9/h2-3,6-7,10,14,21H,1,4-5,8,20H2,(H,22,23)/t10-,14-/m1/s1
• InChIKey: WLKFONQIJGLGBJ-QMTHXVAHSA-N
• XLogP: 5.14
• TPSA: 62.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.85
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170644022) is 2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

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

The canonical SMILES for 2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is N[C@@H]1CCCN[C@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.

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

The InChIKey is WLKFONQIJGLGBJ-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H18BrClN4S2/c18-13-15-16(25-17(13)14-10(20)4-1-5-21-14)11(7-12(19)23-15)22-8-9-3-2-6-24-9/h2-3,6-7,10,14,21H,1,4-5,8,20H2,(H,22,23)/t10-,14-/m1/s1.

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

2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 457.85 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).