4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

C27H32N6O5S2 — CID 43951412

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (PubChem CID 43951412) has the molecular formula C27H32N6O5S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• PubChem CID: 43951412
• Molecular Formula: C27H32N6O5S2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.19
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• SMILES: CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2C(=O)N2CCOCC2)C1
• InChI: InChI=1S/C27H32N6O5S2/c1-2-31-14-9-22-23(19-31)39-26(24(22)27(35)32-15-17-38-18-16-32)30-25(34)20-5-7-21(8-6-20)40(36,37)33(12-3-10-28)13-4-11-29/h5-8H,2-4,9,12-19H2,1H3,(H,30,34)
• InChIKey: ASKZTFWEZSVHIX-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 146.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (CID 43951412) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2C(=O)N2CCOCC2)C1.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The InChIKey is ASKZTFWEZSVHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5S2/c1-2-31-14-9-22-23(19-31)39-26(24(22)27(35)32-15-17-38-18-16-32)30-25(34)20-5-7-21(8-6-20)40(36,37)33(12-3-10-28)13-4-11-29/h5-8H,2-4,9,12-19H2,1H3,(H,30,34).

What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide has a molecular weight of 584.72 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 43951412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).