(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride

C21H19Cl4FN4O2S — CID 162391014

IUPAC(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@H](Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccccc1F
InChIInChI=1S/C21H17Cl2FN4O2S.2ClH/c22-17-9-15(26-10-11-4-3-7-30-11)20-19(28-17)18(23)16(31-20)8-13(25)21(29)27-14-6-2-1-5-12(14)24;;/h1-7,9,13H,8,10,25H2,(H,26,28)(H,27,29);2*1H/t13-;;/m1../s1
InChIKeyQMZDKJXZZLTXNI-FFXKMJQXSA-N
MW552.29 g/mol
LogP6.30
Rot. Bonds7

About (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride

(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride (PubChem CID 162391014) has the molecular formula C21H19Cl4FN4O2S and a molecular weight of 552.29 g/mol. Its IUPAC name is (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride
PubChem CID162391014
Molecular FormulaC21H19Cl4FN4O2S
Molecular Weight552.29 g/mol
Exact Mass550.00
IUPAC Name(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@H](Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccccc1F
InChIInChI=1S/C21H17Cl2FN4O2S.2ClH/c22-17-9-15(26-10-11-4-3-7-30-11)20-19(28-17)18(23)16(31-20)8-13(25)21(29)27-14-6-2-1-5-12(14)24;;/h1-7,9,13H,8,10,25H2,(H,26,28)(H,27,29);2*1H/t13-;;/m1../s1
InChIKeyQMZDKJXZZLTXNI-FFXKMJQXSA-N
XLogP6.30
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.29
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride?
The IUPAC name of (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride (CID 162391014) is (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride?
The canonical SMILES for (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride is Cl.Cl.N[C@H](Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccccc1F.
What is the InChIKey of (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride?
The InChIKey is QMZDKJXZZLTXNI-FFXKMJQXSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2S.2ClH/c22-17-9-15(26-10-11-4-3-7-30-11)20-19(28-17)18(23)16(31-20)8-13(25)21(29)27-14-6-2-1-5-12(14)24;;/h1-7,9,13H,8,10,25H2,(H,26,28)(H,27,29);2*1H/t13-;;/m1../s1.
What are the key properties of (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride?
(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride has a molecular weight of 552.29 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide;dihydrochloride is sourced from PubChem (CID 162391014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).