5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide

C12H9N3O2S — CID 107589617

IUPAC5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide
SMILESO=C(Nc1cncnc1)c1csc(C#CCO)c1
InChIInChI=1S/C12H9N3O2S/c16-3-1-2-11-4-9(7-18-11)12(17)15-10-5-13-8-14-6-10/h4-8,16H,3H2,(H,15,17)
InChIKeyMDMHZXFDKPSCCY-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.13
Rot. Bonds2

About 5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide

5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide (PubChem CID 107589617) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide
PubChem CID107589617
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide
SMILESO=C(Nc1cncnc1)c1csc(C#CCO)c1
InChIInChI=1S/C12H9N3O2S/c16-3-1-2-11-4-9(7-18-11)12(17)15-10-5-13-8-14-6-10/h4-8,16H,3H2,(H,15,17)
InChIKeyMDMHZXFDKPSCCY-UHFFFAOYSA-N
XLogP1.13
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79693097
N-(4-fluorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696600
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79695922
5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide
CID 79693003
5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylpyridine-3-carboxamide
CID 107589630
4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide
CID 107589626
5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-3-carboxamide
CID 79696851
N-(5-chloro-2-pyridinyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696754
N-(2,3-dihydro-1H-inden-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79692409
5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide
CID 79692226
N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696672
N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79692605

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide (CID 107589617) is 5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide is O=C(Nc1cncnc1)c1csc(C#CCO)c1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide?
The InChIKey is MDMHZXFDKPSCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c16-3-1-2-11-4-9(7-18-11)12(17)15-10-5-13-8-14-6-10/h4-8,16H,3H2,(H,15,17).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide?
5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide has a molecular weight of 259.29 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide is sourced from PubChem (CID 107589617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).