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

C21H18ClFN4O2S — CID 164755982

IUPAC(2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide
SMILESN[C@H](Cc1cc2nc(Cl)cc(NCc3ccco3)c2s1)C(=O)Nc1ccccc1F
InChIInChI=1S/C21H18ClFN4O2S/c22-19-10-17(25-11-12-4-3-7-29-12)20-18(26-19)9-13(30-20)8-15(24)21(28)27-16-6-2-1-5-14(16)23/h1-7,9-10,15H,8,11,24H2,(H,25,26)(H,27,28)/t15-/m1/s1
InChIKeyQYUUMJROYADTBC-OAHLLOKOSA-N
MW444.92 g/mol
LogP4.80
Rot. Bonds7

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

(2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 164755982) has the molecular formula C21H18ClFN4O2S and a molecular weight of 444.92 g/mol. Its IUPAC name is (2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide
PubChem CID164755982
Molecular FormulaC21H18ClFN4O2S
Molecular Weight444.92 g/mol
Exact Mass444.08
IUPAC Name(2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide
SMILESN[C@H](Cc1cc2nc(Cl)cc(NCc3ccco3)c2s1)C(=O)Nc1ccccc1F
InChIInChI=1S/C21H18ClFN4O2S/c22-19-10-17(25-11-12-4-3-7-29-12)20-18(26-19)9-13(30-20)8-15(24)21(28)27-16-6-2-1-5-14(16)23/h1-7,9-10,15H,8,11,24H2,(H,25,26)(H,27,28)/t15-/m1/s1
InChIKeyQYUUMJROYADTBC-OAHLLOKOSA-N
XLogP4.80
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.80
H-Bond Donors ≤ 53
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 (2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide (CID 164755982) is (2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide is N[C@H](Cc1cc2nc(Cl)cc(NCc3ccco3)c2s1)C(=O)Nc1ccccc1F.
What is the InChIKey of (2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is QYUUMJROYADTBC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18ClFN4O2S/c22-19-10-17(25-11-12-4-3-7-29-12)20-18(26-19)9-13(30-20)8-15(24)21(28)27-16-6-2-1-5-14(16)23/h1-7,9-10,15H,8,11,24H2,(H,25,26)(H,27,28)/t15-/m1/s1.
What are the key properties of (2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide?
(2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 444.92 g/mol, XLogP of 4.80, 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-[5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 164755982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).