3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide

C12H16N2O3S2 — CID 64641904

IUPAC3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide
SMILESCC(CS(C)(=O)=O)NC(=O)c1sccc1C#CCN
InChIInChI=1S/C12H16N2O3S2/c1-9(8-19(2,16)17)14-12(15)11-10(4-3-6-13)5-7-18-11/h5,7,9H,6,8,13H2,1-2H3,(H,14,15)
InChIKeyIHSDSTZEZCCZFR-UHFFFAOYSA-N
MW300.41 g/mol
LogP0.22
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide (PubChem CID 64641904) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide
PubChem CID64641904
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide
SMILESCC(CS(C)(=O)=O)NC(=O)c1sccc1C#CCN
InChIInChI=1S/C12H16N2O3S2/c1-9(8-19(2,16)17)14-12(15)11-10(4-3-6-13)5-7-18-11/h5,7,9H,6,8,13H2,1-2H3,(H,14,15)
InChIKeyIHSDSTZEZCCZFR-UHFFFAOYSA-N
XLogP0.22
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 50.22
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-(4-methylpentan-2-yl)thiophene-2-carboxamide
CID 63801608
3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
CID 55238612
3-(3-aminoprop-1-ynyl)-N-hexan-3-ylthiophene-2-carboxamide
CID 63800405
3-(3-aminoprop-1-ynyl)-N-[1-oxo-1-(propylamino)propan-2-yl]thiophene-2-carboxamide
CID 63799865
3-(3-aminoprop-1-ynyl)-N-(1-pyridin-4-ylethyl)thiophene-2-carboxamide
CID 63799852
3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide
CID 113484459
3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide
CID 79230881
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63799843
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylpropan-2-yl)thiophene-2-carboxamide
CID 114112039

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide (CID 64641904) is 3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide is CC(CS(C)(=O)=O)NC(=O)c1sccc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide?
The InChIKey is IHSDSTZEZCCZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-9(8-19(2,16)17)14-12(15)11-10(4-3-6-13)5-7-18-11/h5,7,9H,6,8,13H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide has a molecular weight of 300.41 g/mol, XLogP of 0.22, 4 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-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 64641904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).