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

C12H10N4OS — CID 63801441

IUPAC3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)Nc1ncccn1
InChIInChI=1S/C12H10N4OS/c13-5-1-3-9-4-8-18-10(9)11(17)16-12-14-6-2-7-15-12/h2,4,6-8H,5,13H2,(H,14,15,16,17)
InChIKeySIKZAHDXETXILD-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.10
Rot. Bonds2

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

3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide (PubChem CID 63801441) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
PubChem CID63801441
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)Nc1ncccn1
InChIInChI=1S/C12H10N4OS/c13-5-1-3-9-4-8-18-10(9)11(17)16-12-14-6-2-7-15-12/h2,4,6-8H,5,13H2,(H,14,15,16,17)
InChIKeySIKZAHDXETXILD-UHFFFAOYSA-N
XLogP1.10
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.10
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-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
CID 63798682
3-(3-aminoprop-1-ynyl)-N-(3-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 55239746
3-(3-aminoprop-1-ynyl)-N-pyridin-3-ylthiophene-2-carboxamide
CID 63801072
3-(3-aminoprop-1-ynyl)-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
CID 63800911
3-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)thiophene-2-carboxamide
CID 63799848
3-(3-aminoprop-1-ynyl)-N-[(3-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide
CID 63800239
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-(3,4-difluorophenyl)thiophene-2-carboxamide
CID 63799155
3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 63798987
3-(3-aminoprop-1-ynyl)-N-cycloheptylthiophene-2-carboxamide
CID 63801612
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372
3-(3-aminoprop-1-ynyl)-N-(1-pyridin-4-ylethyl)thiophene-2-carboxamide
CID 63799852

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide (CID 63801441) is 3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide is NCC#Cc1ccsc1C(=O)Nc1ncccn1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide?
The InChIKey is SIKZAHDXETXILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c13-5-1-3-9-4-8-18-10(9)11(17)16-12-14-6-2-7-15-12/h2,4,6-8H,5,13H2,(H,14,15,16,17).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide has a molecular weight of 258.31 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 63801441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).