N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

C27H31FN2O5S2 — CID 98423412

About N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 98423412) has the molecular formula C27H31FN2O5S2 and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
• PubChem CID: 98423412
• Molecular Formula: C27H31FN2O5S2
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@H]2COc2ccccc2F)CC(C)C)cc1
• InChI: InChI=1S/C27H31FN2O5S2/c1-19(2)16-29(37(32,33)21-10-8-20(34-3)9-11-21)17-27(31)30-14-12-26-22(13-15-36-26)24(30)18-35-25-7-5-4-6-23(25)28/h4-11,13,15,19,24H,12,14,16-18H2,1-3H3/t24-/m1/s1
• InChIKey: BQCGTUFIGJTVMT-XMMPIXPASA-N
• XLogP: 4.75
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (CID 98423412) is N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@H]2COc2ccccc2F)CC(C)C)cc1.

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

The InChIKey is BQCGTUFIGJTVMT-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31FN2O5S2/c1-19(2)16-29(37(32,33)21-10-8-20(34-3)9-11-21)17-27(31)30-14-12-26-22(13-15-36-26)24(30)18-35-25-7-5-4-6-23(25)28/h4-11,13,15,19,24H,12,14,16-18H2,1-3H3/t24-/m1/s1.

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

N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 546.69 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 98423412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).