5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide

C13H16N2O3S2 — CID 79684421

IUPAC5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide
SMILESCN(C(=O)c1csc(C#CCN)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O3S2/c1-15(11-4-6-20(17,18)9-11)13(16)10-7-12(19-8-10)3-2-5-14/h7-8,11H,4-6,9,14H2,1H3
InChIKeyGEZKIFZYBNLWHB-UHFFFAOYSA-N
MW312.42 g/mol
LogP0.32
Rot. Bonds2

About 5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide

5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide (PubChem CID 79684421) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide
PubChem CID79684421
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide
SMILESCN(C(=O)c1csc(C#CCN)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O3S2/c1-15(11-4-6-20(17,18)9-11)13(16)10-7-12(19-8-10)3-2-5-14/h7-8,11H,4-6,9,14H2,1H3
InChIKeyGEZKIFZYBNLWHB-UHFFFAOYSA-N
XLogP0.32
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 50.32
H-Bond Donors ≤ 51
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-methyl-N-(4-methylcyclohexyl)thiophene-3-carboxamide
CID 79683547
3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 66482509
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 79692421
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79696531
3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 61102704
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide
CID 107023421
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-methylbenzamide
CID 7259614
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
CID 16822492
2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 43410879
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide (CID 79684421) is 5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide is CN(C(=O)c1csc(C#CCN)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide?
The InChIKey is GEZKIFZYBNLWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-15(11-4-6-20(17,18)9-11)13(16)10-7-12(19-8-10)3-2-5-14/h7-8,11H,4-6,9,14H2,1H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide has a molecular weight of 312.42 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 79684421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).