3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide

C12H9N3O2S — CID 63798682

IUPAC3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
SMILESO=C(Nc1ncccn1)c1sccc1C#CCO
InChIInChI=1S/C12H9N3O2S/c16-7-1-3-9-4-8-18-10(9)11(17)15-12-13-5-2-6-14-12/h2,4-6,8,16H,7H2,(H,13,14,15,17)
InChIKeyDPFNYVHPKIYQJZ-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.13
Rot. Bonds2

About 3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide

3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide (PubChem CID 63798682) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
PubChem CID63798682
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
SMILESO=C(Nc1ncccn1)c1sccc1C#CCO
InChIInChI=1S/C12H9N3O2S/c16-7-1-3-9-4-8-18-10(9)11(17)15-12-13-5-2-6-14-12/h2,4-6,8,16H,7H2,(H,13,14,15,17)
InChIKeyDPFNYVHPKIYQJZ-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

3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
CID 63801441
3-(3-hydroxyprop-1-ynyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 63798846
N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797784
3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 63796091
3-(3-hydroxyprop-1-ynyl)-N-(3-methyl-4-pyridinyl)thiophene-2-carboxamide
CID 63798029
3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
CID 107642800
N-(4-carbamoylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797944
N-(3-cyanophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798841
3-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 63797609
N-(3-ethylpentan-3-yl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 65042711
3-(4-hydroxybut-1-ynyl)-N-pyridin-4-ylthiophene-2-carboxamide
CID 63797936
3-(3-hydroxyprop-1-ynyl)-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide
CID 63796407

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide (CID 63798682) is 3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide is O=C(Nc1ncccn1)c1sccc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide?
The InChIKey is DPFNYVHPKIYQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c16-7-1-3-9-4-8-18-10(9)11(17)15-12-13-5-2-6-14-12/h2,4-6,8,16H,7H2,(H,13,14,15,17).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide?
3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-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 3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 63798682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).