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

C12H11N3O2S — CID 63564139

IUPAC5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ncc[nH]1)c1ccc(C#CCCO)s1
InChIInChI=1S/C12H11N3O2S/c16-8-2-1-3-9-4-5-10(18-9)11(17)15-12-13-6-7-14-12/h4-7,16H,2,8H2,(H2,13,14,15,17)
InChIKeyVLIBLCIWTANADQ-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.46
Rot. Bonds3

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

5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide (PubChem CID 63564139) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide
PubChem CID63564139
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ncc[nH]1)c1ccc(C#CCCO)s1
InChIInChI=1S/C12H11N3O2S/c16-8-2-1-3-9-4-5-10(18-9)11(17)15-12-13-6-7-14-12/h4-7,16H,2,8H2,(H2,13,14,15,17)
InChIKeyVLIBLCIWTANADQ-UHFFFAOYSA-N
XLogP1.46
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.46
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 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide (CID 63564139) is 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide is O=C(Nc1ncc[nH]1)c1ccc(C#CCCO)s1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide?
The InChIKey is VLIBLCIWTANADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-8-2-1-3-9-4-5-10(18-9)11(17)15-12-13-6-7-14-12/h4-7,16H,2,8H2,(H2,13,14,15,17).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide has a molecular weight of 261.31 g/mol, XLogP of 1.46, 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)thiophene-2-carboxamide is sourced from PubChem (CID 63564139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).