ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C25H29N5O6S2 — CID 3473860

About ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 3473860) has the molecular formula C25H29N5O6S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 3473860
• Molecular Formula: C25H29N5O6S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.16
• IUPAC Name: ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C(=O)n2nc(C)cc2C)C1
• InChI: InChI=1S/C25H29N5O6S2/c1-6-36-25(33)29-12-11-19-20(14-29)37-23(21(19)24(32)30-16(3)13-15(2)27-30)26-22(31)17-7-9-18(10-8-17)38(34,35)28(4)5/h7-10,13H,6,11-12,14H2,1-5H3,(H,26,31)
• InChIKey: LOWIVHYFTZRJLG-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 130.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 3473860) is ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C(=O)n2nc(C)cc2C)C1.

What is the InChIKey of ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is LOWIVHYFTZRJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6S2/c1-6-36-25(33)29-12-11-19-20(14-29)37-23(21(19)24(32)30-16(3)13-15(2)27-30)26-22(31)17-7-9-18(10-8-17)38(34,35)28(4)5/h7-10,13H,6,11-12,14H2,1-5H3,(H,26,31).

What are the key properties of ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 3473860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).