N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide

C26H29FN2O5S2 — CID 46013091

IUPACN-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
SMILESCOCCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H29FN2O5S2/c1-19-6-8-22(9-7-19)36(31,32)28(13-14-33-2)17-26(30)29-12-10-25-23(11-15-35-25)24(29)18-34-21-5-3-4-20(27)16-21/h3-9,11,15-16,24H,10,12-14,17-18H2,1-2H3
InChIKeyZTAXYJUDOFLFDH-UHFFFAOYSA-N
MW532.66 g/mol
LogP4.04
Rot. Bonds10

About N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide

N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide (PubChem CID 46013091) has the molecular formula C26H29FN2O5S2 and a molecular weight of 532.66 g/mol. Its IUPAC name is N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
PubChem CID46013091
Molecular FormulaC26H29FN2O5S2
Molecular Weight532.66 g/mol
Exact Mass532.15
IUPAC NameN-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
SMILESCOCCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H29FN2O5S2/c1-19-6-8-22(9-7-19)36(31,32)28(13-14-33-2)17-26(30)29-12-10-25-23(11-15-35-25)24(29)18-34-21-5-3-4-20(27)16-21/h3-9,11,15-16,24H,10,12-14,17-18H2,1-2H3
InChIKeyZTAXYJUDOFLFDH-UHFFFAOYSA-N
XLogP4.04
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide (CID 46013091) is N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide is COCCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is ZTAXYJUDOFLFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5S2/c1-19-6-8-22(9-7-19)36(31,32)28(13-14-33-2)17-26(30)29-12-10-25-23(11-15-35-25)24(29)18-34-21-5-3-4-20(27)16-21/h3-9,11,15-16,24H,10,12-14,17-18H2,1-2H3.
What are the key properties of N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 532.66 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 46013091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).