3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide

C12H16N2O3S2 — CID 55238612

IUPAC3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1sccc1C#CCN
InChIInChI=1S/C12H16N2O3S2/c1-19(16,17)9-3-7-14-12(15)11-10(4-2-6-13)5-8-18-11/h5,8H,3,6-7,9,13H2,1H3,(H,14,15)
InChIKeyQCTXOEBAYCUBJF-UHFFFAOYSA-N
MW300.41 g/mol
LogP0.22
Rot. Bonds5

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

3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide (PubChem CID 55238612) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
PubChem CID55238612
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1sccc1C#CCN
InChIInChI=1S/C12H16N2O3S2/c1-19(16,17)9-3-7-14-12(15)11-10(4-2-6-13)5-8-18-11/h5,8H,3,6-7,9,13H2,1H3,(H,14,15)
InChIKeyQCTXOEBAYCUBJF-UHFFFAOYSA-N
XLogP0.22
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide (CID 55238612) is 3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide is CS(=O)(=O)CCCNC(=O)c1sccc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide?
The InChIKey is QCTXOEBAYCUBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-19(16,17)9-3-7-14-12(15)11-10(4-2-6-13)5-8-18-11/h5,8H,3,6-7,9,13H2,1H3,(H,14,15).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide has a molecular weight of 300.41 g/mol, XLogP of 0.22, 5 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-(3-methylsulfonylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 55238612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).