N-(furan-2-ylmethyl)-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide

C28H28N2O5S2 — CID 5018329

About N-(furan-2-ylmethyl)-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide

N-(furan-2-ylmethyl)-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 5018329) has the molecular formula C28H28N2O5S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 5018329
• Molecular Formula: C28H28N2O5S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.14
• IUPAC Name: N-(furan-2-ylmethyl)-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccccc2C)Cc2ccco2)cc1
• InChI: InChI=1S/C28H28N2O5S2/c1-20-6-3-4-8-24(20)28-25-14-17-36-26(25)13-15-30(28)27(31)19-29(18-22-7-5-16-35-22)37(32,33)23-11-9-21(34-2)10-12-23/h3-12,14,16-17,28H,13,15,18-19H2,1-2H3
• InChIKey: LRSKEZQKLYWLFM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 80.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(furan-2-ylmethyl)-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 5018329) is N-(furan-2-ylmethyl)-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccccc2C)Cc2ccco2)cc1.

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

The InChIKey is LRSKEZQKLYWLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S2/c1-20-6-3-4-8-24(20)28-25-14-17-36-26(25)13-15-30(28)27(31)19-29(18-22-7-5-16-35-22)37(32,33)23-11-9-21(34-2)10-12-23/h3-12,14,16-17,28H,13,15,18-19H2,1-2H3.

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

N-(furan-2-ylmethyl)-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 536.68 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 5018329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).