5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one

C12H13N3OS — CID 114420859

IUPAC5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1ccc(C)s1
InChIInChI=1S/C12H13N3OS/c1-4-7(2)15-10(11(13)14-12(15)16)9-6-5-8(3)17-9/h1,5-7,10H,2-3H3,(H2,13,14,16)
InChIKeyYMLJWNLMQASCTP-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.91
Rot. Bonds2

About 5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one

5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one (PubChem CID 114420859) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one
PubChem CID114420859
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1ccc(C)s1
InChIInChI=1S/C12H13N3OS/c1-4-7(2)15-10(11(13)14-12(15)16)9-6-5-8(3)17-9/h1,5-7,10H,2-3H3,(H2,13,14,16)
InChIKeyYMLJWNLMQASCTP-UHFFFAOYSA-N
XLogP1.91
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one (CID 114420859) is 5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1c1ccc(C)s1.
What is the InChIKey of 5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one?
The InChIKey is YMLJWNLMQASCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-4-7(2)15-10(11(13)14-12(15)16)9-6-5-8(3)17-9/h1,5-7,10H,2-3H3,(H2,13,14,16).
What are the key properties of 5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one?
5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one has a molecular weight of 247.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one is sourced from PubChem (CID 114420859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).