N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide

C28H33FN2O3S2 — CID 4553902

About N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide

N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 4553902) has the molecular formula C28H33FN2O3S2 and a molecular weight of 528.72 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide
• PubChem CID: 4553902
• Molecular Formula: C28H33FN2O3S2
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.19
• IUPAC Name: N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
• InChI: InChI=1S/C28H33FN2O3S2/c1-6-21(5)31(36(33,34)28-19(3)15-18(2)16-20(28)4)17-26(32)30-13-11-25-24(12-14-35-25)27(30)22-7-9-23(29)10-8-22/h7-10,12,14-16,21,27H,6,11,13,17H2,1-5H3
• InChIKey: CINRGEHQLJCYGC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide (CID 4553902) is N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide.

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

The canonical SMILES for N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)S(=O)(=O)c1c(C)cc(C)cc1C.

What is the InChIKey of N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide?

The InChIKey is CINRGEHQLJCYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3S2/c1-6-21(5)31(36(33,34)28-19(3)15-18(2)16-20(28)4)17-26(32)30-13-11-25-24(12-14-35-25)27(30)22-7-9-23(29)10-8-22/h7-10,12,14-16,21,27H,6,11,13,17H2,1-5H3.

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

N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 528.72 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 4553902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).