3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide

C27H31N5O4S3 — CID 155539570

About 3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide

3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155539570) has the molecular formula C27H31N5O4S3 and a molecular weight of 585.78 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• PubChem CID: 155539570
• Molecular Formula: C27H31N5O4S3
• Molecular Weight: 585.78 g/mol
• Exact Mass: 585.15
• IUPAC Name: 3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• SMILES: CNS(=O)(=O)c1cccc(-c2ccc3sc(-c4c(NC(=O)CCNCCOC)sc5c4CCNC5)nc3c2)c1
• InChI: InChI=1S/C27H31N5O4S3/c1-28-39(34,35)19-5-3-4-17(14-19)18-6-7-22-21(15-18)31-26(37-22)25-20-8-10-30-16-23(20)38-27(25)32-24(33)9-11-29-12-13-36-2/h3-7,14-15,28-30H,8-13,16H2,1-2H3,(H,32,33)
• InChIKey: FVKNEAFHMKUTTK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.78
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

The IUPAC name of 3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155539570) is 3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.

What is the SMILES notation for 3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

The canonical SMILES for 3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is CNS(=O)(=O)c1cccc(-c2ccc3sc(-c4c(NC(=O)CCNCCOC)sc5c4CCNC5)nc3c2)c1.

What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

The InChIKey is FVKNEAFHMKUTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S3/c1-28-39(34,35)19-5-3-4-17(14-19)18-6-7-22-21(15-18)31-26(37-22)25-20-8-10-30-16-23(20)38-27(25)32-24(33)9-11-29-12-13-36-2/h3-7,14-15,28-30H,8-13,16H2,1-2H3,(H,32,33).

What are the key properties of 3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 585.78 g/mol, XLogP of 3.81, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155539570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).