N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide

C28H27ClN2O5S2 — CID 98149075

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

N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide (PubChem CID 98149075) has the molecular formula C28H27ClN2O5S2 and a molecular weight of 571.12 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
• PubChem CID: 98149075
• Molecular Formula: C28H27ClN2O5S2
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.10
• IUPAC Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(Cl)cc2)Cc2ccco2)cc1
• InChI: InChI=1S/C28H27ClN2O5S2/c1-20-4-10-24(11-5-20)38(33,34)30(17-23-3-2-15-35-23)18-28(32)31-14-12-27-25(13-16-37-27)26(31)19-36-22-8-6-21(29)7-9-22/h2-11,13,15-16,26H,12,14,17-19H2,1H3/t26-/m0/s1
• InChIKey: RMKAYYNETGPPAC-SANMLTNESA-N
• XLogP: 5.70
• TPSA: 80.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide (CID 98149075) is N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(Cl)cc2)Cc2ccco2)cc1.

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

The InChIKey is RMKAYYNETGPPAC-SANMLTNESA-N. The full InChI is InChI=1S/C28H27ClN2O5S2/c1-20-4-10-24(11-5-20)38(33,34)30(17-23-3-2-15-35-23)18-28(32)31-14-12-27-25(13-16-37-27)26(31)19-36-22-8-6-21(29)7-9-22/h2-11,13,15-16,26H,12,14,17-19H2,1H3/t26-/m0/s1.

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

N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide has a molecular weight of 571.12 g/mol, XLogP of 5.70, 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-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 98149075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).