N-benzyl-3-bromo-5-chloro-2-[(2R)-oxan-2-yl]thieno[3,2-b]pyridin-7-amine

C19H18BrClN2OS — CID 170644152

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

N-benzyl-3-bromo-5-chloro-2-[(2R)-oxan-2-yl]thieno[3,2-b]pyridin-7-amine (PubChem CID 170644152) has the molecular formula C19H18BrClN2OS and a molecular weight of 437.79 g/mol. Its IUPAC name is N-benzyl-3-bromo-5-chloro-2-[(2R)-oxan-2-yl]thieno[3,2-b]pyridin-7-amine.

Molecular Properties

• Compound Name: N-benzyl-3-bromo-5-chloro-2-[(2R)-oxan-2-yl]thieno[3,2-b]pyridin-7-amine
• PubChem CID: 170644152
• Molecular Formula: C19H18BrClN2OS
• Molecular Weight: 437.79 g/mol
• Exact Mass: 436.00
• IUPAC Name: N-benzyl-3-bromo-5-chloro-2-[(2R)-oxan-2-yl]thieno[3,2-b]pyridin-7-amine
• SMILES: Clc1cc(NCc2ccccc2)c2sc([C@H]3CCCCO3)c(Br)c2n1
• InChI: InChI=1S/C19H18BrClN2OS/c20-16-17-18(25-19(16)14-8-4-5-9-24-14)13(10-15(21)23-17)22-11-12-6-2-1-3-7-12/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,23)/t14-/m1/s1
• InChIKey: OFQAIJRRNWWNKZ-CQSZACIVSA-N
• XLogP: 6.57
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.79
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-benzyl-3-bromo-5-chloro-2-[(2R)-oxan-2-yl]thieno[3,2-b]pyridin-7-amine (CID 170644152) is N-benzyl-3-bromo-5-chloro-2-[(2R)-oxan-2-yl]thieno[3,2-b]pyridin-7-amine.

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

The canonical SMILES for N-benzyl-3-bromo-5-chloro-2-[(2R)-oxan-2-yl]thieno[3,2-b]pyridin-7-amine is Clc1cc(NCc2ccccc2)c2sc([C@H]3CCCCO3)c(Br)c2n1.

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

The InChIKey is OFQAIJRRNWWNKZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18BrClN2OS/c20-16-17-18(25-19(16)14-8-4-5-9-24-14)13(10-15(21)23-17)22-11-12-6-2-1-3-7-12/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,23)/t14-/m1/s1.

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

N-benzyl-3-bromo-5-chloro-2-[(2R)-oxan-2-yl]thieno[3,2-b]pyridin-7-amine has a molecular weight of 437.79 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-bromo-5-chloro-2-[(2R)-oxan-2-yl]thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).