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

C27H32N2O5S2 — CID 93172597

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

N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 93172597) has the molecular formula C27H32N2O5S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(3-methoxyphenoxy)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-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide
• PubChem CID: 93172597
• Molecular Formula: C27H32N2O5S2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.18
• IUPAC Name: N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide
• SMILES: COc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(C)C)S(=O)(=O)c2ccc(C)cc2)c1
• InChI: InChI=1S/C27H32N2O5S2/c1-19(2)29(36(31,32)23-10-8-20(3)9-11-23)17-27(30)28-14-12-26-24(13-15-35-26)25(28)18-34-22-7-5-6-21(16-22)33-4/h5-11,13,15-16,19,25H,12,14,17-18H2,1-4H3/t25-/m0/s1
• InChIKey: WOWHXYPECPASEN-VWLOTQADSA-N
• XLogP: 4.67
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-[(3-methoxyphenoxy)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-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide (CID 93172597) is N-[2-[(4R)-4-[(3-methoxyphenoxy)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-[(4R)-4-[(3-methoxyphenoxy)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-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide is COc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(C)C)S(=O)(=O)c2ccc(C)cc2)c1.

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

The InChIKey is WOWHXYPECPASEN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N2O5S2/c1-19(2)29(36(31,32)23-10-8-20(3)9-11-23)17-27(30)28-14-12-26-24(13-15-35-26)25(28)18-34-22-7-5-6-21(16-22)33-4/h5-11,13,15-16,19,25H,12,14,17-18H2,1-4H3/t25-/m0/s1.

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

N-[2-[(4R)-4-[(3-methoxyphenoxy)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 528.70 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-[(3-methoxyphenoxy)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 93172597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).