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

C26H23ClFN3O3S2 — CID 24983421

IUPAC3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3F)c2s1
InChIInChI=1S/C26H23ClFN3O3S2/c1-3-31(4-2)14-6-8-20-17-23-26(35-20)25(12-13-29-23)34-24-11-10-19(16-22(24)28)30-36(32,33)21-9-5-7-18(27)15-21/h5,7,9-13,15-17,30H,3-4,14H2,1-2H3
InChIKeyGZOHGAYDQNRDMG-UHFFFAOYSA-N
MW544.07 g/mol
LogP6.38
Rot. Bonds8

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

3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide (PubChem CID 24983421) has the molecular formula C26H23ClFN3O3S2 and a molecular weight of 544.07 g/mol. Its IUPAC name is 3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide
PubChem CID24983421
Molecular FormulaC26H23ClFN3O3S2
Molecular Weight544.07 g/mol
Exact Mass543.09
IUPAC Name3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3F)c2s1
InChIInChI=1S/C26H23ClFN3O3S2/c1-3-31(4-2)14-6-8-20-17-23-26(35-20)25(12-13-29-23)34-24-11-10-19(16-22(24)28)30-36(32,33)21-9-5-7-18(27)15-21/h5,7,9-13,15-17,30H,3-4,14H2,1-2H3
InChIKeyGZOHGAYDQNRDMG-UHFFFAOYSA-N
XLogP6.38
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3-phenylpropanamide
CID 24983322
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-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide
CID 71098033
4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline
CID 67348637
1-N'-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 67349886
N-(4-bromo-3-fluorophenyl)-3-chlorobenzenesulfonamide
CID 65430879
3-chloro-N-[4-(diethylamino)phenyl]benzenesulfonamide
CID 3839904
3-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 889559
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
3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide
CID 112990324
7-(4-amino-2-fluorophenoxy)-N-methoxythieno[3,2-b]pyridine-2-sulfonamide
CID 89360799

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide (CID 24983421) is 3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3F)c2s1.
What is the InChIKey of 3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide?
The InChIKey is GZOHGAYDQNRDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O3S2/c1-3-31(4-2)14-6-8-20-17-23-26(35-20)25(12-13-29-23)34-24-11-10-19(16-22(24)28)30-36(32,33)21-9-5-7-18(27)15-21/h5,7,9-13,15-17,30H,3-4,14H2,1-2H3.
What are the key properties of 3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide?
3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide has a molecular weight of 544.07 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 24983421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).