N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C29H34FN3O4S2 — CID 98151289

About N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 98151289) has the molecular formula C29H34FN3O4S2 and a molecular weight of 571.74 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
• PubChem CID: 98151289
• Molecular Formula: C29H34FN3O4S2
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.20
• IUPAC Name: N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(CCN2CCCC2)CC(=O)N2CCc3sccc3[C@H]2COc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H34FN3O4S2/c1-22-4-10-25(11-5-22)39(35,36)32(18-17-31-14-2-3-15-31)20-29(34)33-16-12-28-26(13-19-38-28)27(33)21-37-24-8-6-23(30)7-9-24/h4-11,13,19,27H,2-3,12,14-18,20-21H2,1H3/t27-/m1/s1
• InChIKey: IEOKGBFWLDZRJF-HHHXNRCGSA-N
• XLogP: 4.49
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The IUPAC name of N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 98151289) is N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

What is the SMILES notation for N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The canonical SMILES for N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCN2CCCC2)CC(=O)N2CCc3sccc3[C@H]2COc2ccc(F)cc2)cc1.

What is the InChIKey of N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The InChIKey is IEOKGBFWLDZRJF-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34FN3O4S2/c1-22-4-10-25(11-5-22)39(35,36)32(18-17-31-14-2-3-15-31)20-29(34)33-16-12-28-26(13-19-38-28)27(33)21-37-24-8-6-23(30)7-9-24/h4-11,13,19,27H,2-3,12,14-18,20-21H2,1H3/t27-/m1/s1.

What are the key properties of N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 571.74 g/mol, XLogP of 4.49, 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-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 98151289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).