5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide

C13H13N3O2S — CID 79990264

IUPAC5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2ncc[nH]2)sc1C#CCCO
InChIInChI=1S/C13H13N3O2S/c1-9-8-11(19-10(9)4-2-3-7-17)12(18)16-13-14-5-6-15-13/h5-6,8,17H,3,7H2,1H3,(H2,14,15,16,18)
InChIKeyFJGXNYHQKKRTEJ-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.77
Rot. Bonds3

About 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide

5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide (PubChem CID 79990264) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide
PubChem CID79990264
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2ncc[nH]2)sc1C#CCCO
InChIInChI=1S/C13H13N3O2S/c1-9-8-11(19-10(9)4-2-3-7-17)12(18)16-13-14-5-6-15-13/h5-6,8,17H,3,7H2,1H3,(H2,14,15,16,18)
InChIKeyFJGXNYHQKKRTEJ-UHFFFAOYSA-N
XLogP1.77
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide
CID 63564139
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide
CID 79978410
5-(4-hydroxybut-1-ynyl)-4-methyl-N-pyridin-3-ylthiophene-2-carboxamide
CID 79982128
N-(3-ethylpentan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79977682
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide
CID 106331042
N-butyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981172
5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide
CID 79978528
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2-oxazol-5-ylmethyl)thiophene-2-carboxamide
CID 106422366
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106346955
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide
CID 79989765
N-(3-amino-2,2-dimethyl-3-oxopropyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106279776
5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-propylthiophene-2-carboxamide
CID 79981780

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide (CID 79990264) is 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)Nc2ncc[nH]2)sc1C#CCCO.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide?
The InChIKey is FJGXNYHQKKRTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-8-11(19-10(9)4-2-3-7-17)12(18)16-13-14-5-6-15-13/h5-6,8,17H,3,7H2,1H3,(H2,14,15,16,18).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide has a molecular weight of 275.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79990264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).