2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid

C16H21NO4S — CID 4916486

IUPAC2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-4-5-6-12(15(19)20)17-14(18)13-8-7-11(22-13)9-10-16(2,3)21/h7-8,12,21H,4-6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyLDIRHMPPDZILID-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.24
Rot. Bonds6

About 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid

2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid (PubChem CID 4916486) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid
PubChem CID4916486
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-4-5-6-12(15(19)20)17-14(18)13-8-7-11(22-13)9-10-16(2,3)21/h7-8,12,21H,4-6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyLDIRHMPPDZILID-UHFFFAOYSA-N
XLogP2.24
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid (CID 4916486) is 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid is CCCCC(NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O.
What is the InChIKey of 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid?
The InChIKey is LDIRHMPPDZILID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-4-5-6-12(15(19)20)17-14(18)13-8-7-11(22-13)9-10-16(2,3)21/h7-8,12,21H,4-6H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid?
2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 4916486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).