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

C21H17Cl2FN4O2S — CID 175190948

IUPAC2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide
SMILESNC(Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccccc1F
InChIInChI=1S/C21H17Cl2FN4O2S/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)
InChIKeyRFEZQRIRTRZEOM-UHFFFAOYSA-N
MW479.36 g/mol
LogP5.46
Rot. Bonds7

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

2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 175190948) has the molecular formula C21H17Cl2FN4O2S and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide
PubChem CID175190948
Molecular FormulaC21H17Cl2FN4O2S
Molecular Weight479.36 g/mol
Exact Mass478.04
IUPAC Name2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide
SMILESNC(Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccccc1F
InChIInChI=1S/C21H17Cl2FN4O2S/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)
InChIKeyRFEZQRIRTRZEOM-UHFFFAOYSA-N
XLogP5.46
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 55.46
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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Related Compounds

(2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide;hydrochloride
CID 155059994
2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride
CID 155059920
(2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]-N-(3-chlorophenyl)propanamide;hydrochloride
CID 162390857
(2R)-2-amino-3-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-ol;dihydrochloride
CID 162390821
2-[(2S)-2-amino-4-fluorobutyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
CID 162390990
2-(2-aminopropyl)-5-chloro-N-(furan-2-ylmethyl)-3-methoxythieno[3,2-b]pyridin-7-amine;dihydrochloride
CID 175189837
2-[(2R)-2-aminobut-3-ynyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;dihydrochloride
CID 162391107
2-[(2R)-2-amino-3-isocyanopropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
CID 164755990
3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile
CID 155059858
2-[(1S)-1-amino-2-methylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
CID 162390808
2-[(1R,2R)-2-aminocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644917
1-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]ethanol
CID 155059859

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide (CID 175190948) is 2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide is NC(Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccccc1F.
What is the InChIKey of 2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is RFEZQRIRTRZEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2S/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).
What are the key properties of 2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide?
2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 479.36 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 175190948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).