5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid

C35H47N3O5S — CID 50908299

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 50908299) has the molecular formula C35H47N3O5S and a molecular weight of 621.84 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 50908299
• Molecular Formula: C35H47N3O5S
• Molecular Weight: 621.84 g/mol
• Exact Mass: 621.32
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cccc(CN4CCOCC4)n3)CC2)CC1
• InChI: InChI=1S/C35H47N3O5S/c1-24-8-10-25(11-9-24)33(39)38(30-22-29(16-17-35(2,3)4)44-32(30)34(40)41)27-12-14-28(15-13-27)43-31-7-5-6-26(36-31)23-37-18-20-42-21-19-37/h5-7,22,24-25,27-28H,8-15,18-21,23H2,1-4H3,(H,40,41)
• InChIKey: DWVPQAZEQIOEDS-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.84
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid (CID 50908299) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cccc(CN4CCOCC4)n3)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

The InChIKey is DWVPQAZEQIOEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O5S/c1-24-8-10-25(11-9-24)33(39)38(30-22-29(16-17-35(2,3)4)44-32(30)34(40)41)27-12-14-28(15-13-27)43-31-7-5-6-26(36-31)23-37-18-20-42-21-19-37/h5-7,22,24-25,27-28H,8-15,18-21,23H2,1-4H3,(H,40,41).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 621.84 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 50908299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).