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

C21H18Cl2N4O2S — CID 162390924

IUPAC(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-phenylpropanamide
SMILESN[C@H](Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C21H18Cl2N4O2S/c22-17-10-15(25-11-13-7-4-8-29-13)20-19(27-17)18(23)16(30-20)9-14(24)21(28)26-12-5-2-1-3-6-12/h1-8,10,14H,9,11,24H2,(H,25,27)(H,26,28)/t14-/m1/s1
InChIKeyRSAHRRHATZBADC-CQSZACIVSA-N
MW461.37 g/mol
LogP5.32
Rot. Bonds7

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

(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-phenylpropanamide (PubChem CID 162390924) has the molecular formula C21H18Cl2N4O2S and a molecular weight of 461.37 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-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-phenylpropanamide
PubChem CID162390924
Molecular FormulaC21H18Cl2N4O2S
Molecular Weight461.37 g/mol
Exact Mass460.05
IUPAC Name(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-phenylpropanamide
SMILESN[C@H](Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C21H18Cl2N4O2S/c22-17-10-15(25-11-13-7-4-8-29-13)20-19(27-17)18(23)16(30-20)9-14(24)21(28)26-12-5-2-1-3-6-12/h1-8,10,14H,9,11,24H2,(H,25,27)(H,26,28)/t14-/m1/s1
InChIKeyRSAHRRHATZBADC-CQSZACIVSA-N
XLogP5.32
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 55.32
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-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-phenylpropanamide?
The IUPAC name of (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-phenylpropanamide (CID 162390924) is (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-phenylpropanamide.
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-phenylpropanamide?
The canonical SMILES for (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-phenylpropanamide is N[C@H](Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccccc1.
What is the InChIKey of (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-phenylpropanamide?
The InChIKey is RSAHRRHATZBADC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2S/c22-17-10-15(25-11-13-7-4-8-29-13)20-19(27-17)18(23)16(30-20)9-14(24)21(28)26-12-5-2-1-3-6-12/h1-8,10,14H,9,11,24H2,(H,25,27)(H,26,28)/t14-/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-phenylpropanamide?
(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-phenylpropanamide has a molecular weight of 461.37 g/mol, XLogP of 5.32, 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-phenylpropanamide is sourced from PubChem (CID 162390924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).