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

C26H29FN2O4S2 — CID 46013114

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

N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 46013114) has the molecular formula C26H29FN2O4S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide
• PubChem CID: 46013114
• Molecular Formula: C26H29FN2O4S2
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(F)cc2)C(C)C)cc1
• InChI: InChI=1S/C26H29FN2O4S2/c1-18(2)29(35(31,32)22-10-4-19(3)5-11-22)16-26(30)28-14-12-25-23(13-15-34-25)24(28)17-33-21-8-6-20(27)7-9-21/h4-11,13,15,18,24H,12,14,16-17H2,1-3H3
• InChIKey: XDHJBLSTTHUPML-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide (CID 46013114) is N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide.

What is the SMILES notation for N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide?

The canonical SMILES for N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(F)cc2)C(C)C)cc1.

What is the InChIKey of N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide?

The InChIKey is XDHJBLSTTHUPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S2/c1-18(2)29(35(31,32)22-10-4-19(3)5-11-22)16-26(30)28-14-12-25-23(13-15-34-25)24(28)17-33-21-8-6-20(27)7-9-21/h4-11,13,15,18,24H,12,14,16-17H2,1-3H3.

What are the key properties of N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide?

N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 516.66 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 46013114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).