5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide

C13H12N4OS — CID 107589658

IUPAC5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2cncnc2)sc1C#CCN
InChIInChI=1S/C13H12N4OS/c1-9-5-12(19-11(9)3-2-4-14)13(18)17-10-6-15-8-16-7-10/h5-8H,4,14H2,1H3,(H,17,18)
InChIKeyOFPCOHGWWXTTMU-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.41
Rot. Bonds2

About 5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide (PubChem CID 107589658) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide
PubChem CID107589658
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2cncnc2)sc1C#CCN
InChIInChI=1S/C13H12N4OS/c1-9-5-12(19-11(9)3-2-4-14)13(18)17-10-6-15-8-16-7-10/h5-8H,4,14H2,1H3,(H,17,18)
InChIKeyOFPCOHGWWXTTMU-UHFFFAOYSA-N
XLogP1.41
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.41
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

5-(3-aminoprop-1-ynyl)-N-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxamide
CID 79976889
5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrazin-2-ylthiophene-2-carboxamide
CID 79990310
5-(3-aminoprop-1-ynyl)-4-methyl-N-(4-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 79989819
5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79977854
5-(3-aminoprop-1-ynyl)-N-(3-chloro-5-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 107370249
5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 79990676
5-(3-aminoprop-1-ynyl)-N-(3-ethyl-1-methylpyrazol-4-yl)-4-methylthiophene-2-carboxamide
CID 107464484
5-(3-aminoprop-1-ynyl)-N-(dicyclopropylmethyl)-4-methylthiophene-2-carboxamide
CID 79990489
5-(3-aminoprop-1-ynyl)-N-(2-ethylphenyl)-4-methylthiophene-2-carboxamide
CID 79977855
5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79977293
5-(3-aminoprop-1-ynyl)-4-methyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 79998077
5-(4-hydroxybut-1-ynyl)-4-methyl-N-pyridin-3-ylthiophene-2-carboxamide
CID 79982128

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide (CID 107589658) is 5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide is Cc1cc(C(=O)Nc2cncnc2)sc1C#CCN.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide?
The InChIKey is OFPCOHGWWXTTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-9-5-12(19-11(9)3-2-4-14)13(18)17-10-6-15-8-16-7-10/h5-8H,4,14H2,1H3,(H,17,18).
What are the key properties of 5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide has a molecular weight of 272.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide is sourced from PubChem (CID 107589658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).