2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

C17H17BrClN3O2S — CID 170644716

IUPAC2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1CCCO[C@@H]1c1sc2c(NCc3ccco3)cc(Cl)nc2c1Br
InChIInChI=1S/C17H17BrClN3O2S/c18-13-14-16(25-17(13)15-10(20)4-2-6-24-15)11(7-12(19)22-14)21-8-9-3-1-5-23-9/h1,3,5,7,10,15H,2,4,6,8,20H2,(H,21,22)/t10-,15-/m0/s1
InChIKeyJRRDZEASBPARIV-BONVTDFDSA-N
MW442.77 g/mol
LogP5.10
Rot. Bonds4

About 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170644716) has the molecular formula C17H17BrClN3O2S and a molecular weight of 442.77 g/mol. Its IUPAC name is 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
PubChem CID170644716
Molecular FormulaC17H17BrClN3O2S
Molecular Weight442.77 g/mol
Exact Mass440.99
IUPAC Name2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1CCCO[C@@H]1c1sc2c(NCc3ccco3)cc(Cl)nc2c1Br
InChIInChI=1S/C17H17BrClN3O2S/c18-13-14-16(25-17(13)15-10(20)4-2-6-24-15)11(7-12(19)22-14)21-8-9-3-1-5-23-9/h1,3,5,7,10,15H,2,4,6,8,20H2,(H,21,22)/t10-,15-/m0/s1
InChIKeyJRRDZEASBPARIV-BONVTDFDSA-N
XLogP5.10
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170644716) is 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is N[C@H]1CCCO[C@@H]1c1sc2c(NCc3ccco3)cc(Cl)nc2c1Br.
What is the InChIKey of 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The InChIKey is JRRDZEASBPARIV-BONVTDFDSA-N. The full InChI is InChI=1S/C17H17BrClN3O2S/c18-13-14-16(25-17(13)15-10(20)4-2-6-24-15)11(7-12(19)22-14)21-8-9-3-1-5-23-9/h1,3,5,7,10,15H,2,4,6,8,20H2,(H,21,22)/t10-,15-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 442.77 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).