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

C27H31FN2O4S2 — CID 129420856

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

N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 129420856) has the molecular formula C27H31FN2O4S2 and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
• PubChem CID: 129420856
• Molecular Formula: C27H31FN2O4S2
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.17
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C27H31FN2O4S2/c1-4-20(3)30(36(32,33)21-11-9-19(2)10-12-21)17-27(31)29-15-13-26-22(14-16-35-26)24(29)18-34-25-8-6-5-7-23(25)28/h5-12,14,16,20,24H,4,13,15,17-18H2,1-3H3/t20-,24-/m1/s1
• InChIKey: CPWOILKYMQBMPD-HYBUGGRVSA-N
• XLogP: 5.19
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (CID 129420856) is N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is CPWOILKYMQBMPD-HYBUGGRVSA-N. The full InChI is InChI=1S/C27H31FN2O4S2/c1-4-20(3)30(36(32,33)21-11-9-19(2)10-12-21)17-27(31)29-15-13-26-22(14-16-35-26)24(29)18-34-25-8-6-5-7-23(25)28/h5-12,14,16,20,24H,4,13,15,17-18H2,1-3H3/t20-,24-/m1/s1.

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

N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 530.69 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 129420856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).