2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

C16H16BrClFN3OS — CID 162390899

IUPAC2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@@H](CCF)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Br
InChIInChI=1S/C16H16BrClFN3OS/c17-14-12(6-9(20)3-4-19)24-16-11(7-13(18)22-15(14)16)21-8-10-2-1-5-23-10/h1-2,5,7,9H,3-4,6,8,20H2,(H,21,22)/t9-/m0/s1
InChIKeyTUVBQPJFURACES-VIFPVBQESA-N
MW432.75 g/mol
LogP5.15
Rot. Bonds7

About 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 162390899) has the molecular formula C16H16BrClFN3OS and a molecular weight of 432.75 g/mol. Its IUPAC name is 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
PubChem CID162390899
Molecular FormulaC16H16BrClFN3OS
Molecular Weight432.75 g/mol
Exact Mass430.99
IUPAC Name2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@@H](CCF)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Br
InChIInChI=1S/C16H16BrClFN3OS/c17-14-12(6-9(20)3-4-19)24-16-11(7-13(18)22-15(14)16)21-8-10-2-1-5-23-10/h1-2,5,7,9H,3-4,6,8,20H2,(H,21,22)/t9-/m0/s1
InChIKeyTUVBQPJFURACES-VIFPVBQESA-N
XLogP5.15
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.75
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 162390899) is 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is N[C@@H](CCF)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Br.
What is the InChIKey of 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The InChIKey is TUVBQPJFURACES-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16BrClFN3OS/c17-14-12(6-9(20)3-4-19)24-16-11(7-13(18)22-15(14)16)21-8-10-2-1-5-23-10/h1-2,5,7,9H,3-4,6,8,20H2,(H,21,22)/t9-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 432.75 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 162390899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).