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

C27H29FN2O5S2 — CID 98422643

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

N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide (PubChem CID 98422643) has the molecular formula C27H29FN2O5S2 and a molecular weight of 544.67 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
• PubChem CID: 98422643
• Molecular Formula: C27H29FN2O5S2
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccccc2F)CC2CC2)cc1
• InChI: InChI=1S/C27H29FN2O5S2/c1-34-20-8-10-21(11-9-20)37(32,33)29(16-19-6-7-19)17-27(31)30-14-12-26-22(13-15-36-26)24(30)18-35-25-5-3-2-4-23(25)28/h2-5,8-11,13,15,19,24H,6-7,12,14,16-18H2,1H3/t24-/m0/s1
• InChIKey: GQGPEZCVGWVWSK-DEOSSOPVSA-N
• XLogP: 4.50
• 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	544.67
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide (CID 98422643) is N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide.

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

The canonical SMILES for N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccccc2F)CC2CC2)cc1.

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

The InChIKey is GQGPEZCVGWVWSK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29FN2O5S2/c1-34-20-8-10-21(11-9-20)37(32,33)29(16-19-6-7-19)17-27(31)30-14-12-26-22(13-15-36-26)24(30)18-35-25-5-3-2-4-23(25)28/h2-5,8-11,13,15,19,24H,6-7,12,14,16-18H2,1H3/t24-/m0/s1.

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

N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide has a molecular weight of 544.67 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 98422643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).