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

C27H29FN2O3S2 — CID 4553905

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

N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide (PubChem CID 4553905) has the molecular formula C27H29FN2O3S2 and a molecular weight of 512.67 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
• PubChem CID: 4553905
• Molecular Formula: C27H29FN2O3S2
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.16
• IUPAC Name: N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
• SMILES: CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)S(=O)(=O)C=Cc1ccccc1
• InChI: InChI=1S/C27H29FN2O3S2/c1-2-3-16-29(35(32,33)19-15-21-7-5-4-6-8-21)20-26(31)30-17-13-25-24(14-18-34-25)27(30)22-9-11-23(28)12-10-22/h4-12,14-15,18-19,27H,2-3,13,16-17,20H2,1H3
• InChIKey: LGMOMZXUABPFOP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide (CID 4553905) is N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide.

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

The canonical SMILES for N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)S(=O)(=O)C=Cc1ccccc1.

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

The InChIKey is LGMOMZXUABPFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3S2/c1-2-3-16-29(35(32,33)19-15-21-7-5-4-6-8-21)20-26(31)30-17-13-25-24(14-18-34-25)27(30)22-9-11-23(28)12-10-22/h4-12,14-15,18-19,27H,2-3,13,16-17,20H2,1H3.

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

N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide has a molecular weight of 512.67 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 4553905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).