N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide

C29H28FN3O2S — CID 24983322

IUPACN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)CCc4ccccc4)cc3F)c2s1
InChIInChI=1S/C29H28FN3O2S/c1-3-33(4-2)18-8-11-23-20-25-29(36-23)27(16-17-31-25)35-26-14-13-22(19-24(26)30)32-28(34)15-12-21-9-6-5-7-10-21/h5-7,9-10,13-14,16-17,19-20H,3-4,12,15,18H2,1-2H3,(H,32,34)
InChIKeyCIVDWUKIQBUDTA-UHFFFAOYSA-N
MW501.63 g/mol
LogP6.49
Rot. Bonds9

About N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide (PubChem CID 24983322) has the molecular formula C29H28FN3O2S and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide
PubChem CID24983322
Molecular FormulaC29H28FN3O2S
Molecular Weight501.63 g/mol
Exact Mass501.19
IUPAC NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)CCc4ccccc4)cc3F)c2s1
InChIInChI=1S/C29H28FN3O2S/c1-3-33(4-2)18-8-11-23-20-25-29(36-23)27(16-17-31-25)35-26-14-13-22(19-24(26)30)32-28(34)15-12-21-9-6-5-7-10-21/h5-7,9-10,13-14,16-17,19-20H,3-4,12,15,18H2,1-2H3,(H,32,34)
InChIKeyCIVDWUKIQBUDTA-UHFFFAOYSA-N
XLogP6.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methoxypropanamide
CID 24983344
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide
CID 24983345
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 24983388
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 24983367
3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide
CID 24983421
4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline
CID 67348637
N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87765837
tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 67349366
N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide
CID 126590262
N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide
CID 71098033
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide (CID 24983322) is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)CCc4ccccc4)cc3F)c2s1.
What is the InChIKey of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide?
The InChIKey is CIVDWUKIQBUDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2S/c1-3-33(4-2)18-8-11-23-20-25-29(36-23)27(16-17-31-25)35-26-14-13-22(19-24(26)30)32-28(34)15-12-21-9-6-5-7-10-21/h5-7,9-10,13-14,16-17,19-20H,3-4,12,15,18H2,1-2H3,(H,32,34).
What are the key properties of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide?
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide has a molecular weight of 501.63 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide is sourced from PubChem (CID 24983322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).