3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol

C24H26F3NO4S — CID 143276196

About 3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol

3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol (PubChem CID 143276196) has the molecular formula C24H26F3NO4S and a molecular weight of 481.54 g/mol. Its IUPAC name is 3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol.

Molecular Properties

• Compound Name: 3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol
• PubChem CID: 143276196
• Molecular Formula: C24H26F3NO4S
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.15
• IUPAC Name: 3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol
• SMILES: C#C/C=C(O)\C=C/CC1=CCC(C(F)(F)F)C=C1.CCc1ccc(C(=O)NCCC(=O)O)s1
• InChI: InChI=1S/C14H13F3O.C10H13NO3S/c1-2-4-13(18)6-3-5-11-7-9-12(10-8-11)14(15,16)17;1-2-7-3-4-8(15-7)10(14)11-6-5-9(12)13/h1,3-4,6-9,12,18H,5,10H2;3-4H,2,5-6H2,1H3,(H,11,14)(H,12,13)/b6-3-,13-4+
• InChIKey: QDDFVMVJTDUSSK-SSRSBMHOSA-N
• XLogP: 5.59
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol?

The IUPAC name of 3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol (CID 143276196) is 3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol.

What is the SMILES notation for 3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol?

The canonical SMILES for 3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol is C#C/C=C(O)\C=C/CC1=CCC(C(F)(F)F)C=C1.CCc1ccc(C(=O)NCCC(=O)O)s1.

What is the InChIKey of 3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol?

The InChIKey is QDDFVMVJTDUSSK-SSRSBMHOSA-N. The full InChI is InChI=1S/C14H13F3O.C10H13NO3S/c1-2-4-13(18)6-3-5-11-7-9-12(10-8-11)14(15,16)17;1-2-7-3-4-8(15-7)10(14)11-6-5-9(12)13/h1,3-4,6-9,12,18H,5,10H2;3-4H,2,5-6H2,1H3,(H,11,14)(H,12,13)/b6-3-,13-4+;.

What are the key properties of 3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol?

3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol has a molecular weight of 481.54 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol is sourced from PubChem (CID 143276196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).