N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide

C24H22F2N4O3S2 — CID 162512170

About N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide

N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide (PubChem CID 162512170) has the molecular formula C24H22F2N4O3S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
• PubChem CID: 162512170
• Molecular Formula: C24H22F2N4O3S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.11
• IUPAC Name: N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
• SMILES: CC1Cc2sc(NC(=O)Cc3ccc(S(N)(=O)=O)cc3)c(C#N)c2CN1Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C24H22F2N4O3S2/c1-14-6-22-21(13-30(14)12-16-7-17(25)10-18(26)8-16)20(11-27)24(34-22)29-23(31)9-15-2-4-19(5-3-15)35(28,32)33/h2-5,7-8,10,14H,6,9,12-13H2,1H3,(H,29,31)(H2,28,32,33)
• InChIKey: XDGJMYFORXGSPO-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 116.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide?

The IUPAC name of N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide (CID 162512170) is N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide.

What is the SMILES notation for N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide?

The canonical SMILES for N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide is CC1Cc2sc(NC(=O)Cc3ccc(S(N)(=O)=O)cc3)c(C#N)c2CN1Cc1cc(F)cc(F)c1.

What is the InChIKey of N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide?

The InChIKey is XDGJMYFORXGSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3S2/c1-14-6-22-21(13-30(14)12-16-7-17(25)10-18(26)8-16)20(11-27)24(34-22)29-23(31)9-15-2-4-19(5-3-15)35(28,32)33/h2-5,7-8,10,14H,6,9,12-13H2,1H3,(H,29,31)(H2,28,32,33).

What are the key properties of N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide?

N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide has a molecular weight of 516.60 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 162512170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).