5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide

C13H18N2O3S2 — CID 79990677

IUPAC5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)CCS(C)(=O)=O)sc1C#CCN
InChIInChI=1S/C13H18N2O3S2/c1-10-9-12(19-11(10)5-4-6-14)13(16)15(2)7-8-20(3,17)18/h9H,6-8,14H2,1-3H3
InChIKeyYJJSZECRDPJPAV-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.48
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide (PubChem CID 79990677) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide
PubChem CID79990677
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)CCS(C)(=O)=O)sc1C#CCN
InChIInChI=1S/C13H18N2O3S2/c1-10-9-12(19-11(10)5-4-6-14)13(16)15(2)7-8-20(3,17)18/h9H,6-8,14H2,1-3H3
InChIKeyYJJSZECRDPJPAV-UHFFFAOYSA-N
XLogP0.48
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.48
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,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
CID 112663432
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide
CID 81062272
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)thiophene-2-carboxamide
CID 79989544
5-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-N,4-dimethylthiophene-2-carboxamide
CID 79990324
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(2-methylcyclopropyl)methyl]thiophene-2-carboxamide
CID 79989898
N-(2-amino-2-oxoethyl)-5-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-ylthiophene-2-carboxamide
CID 79989555
5-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylthiophene-2-carboxamide
CID 79990216
N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 114230671
N-(2-amino-2-oxoethyl)-5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 79998100
5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-propylthiophene-2-carboxamide
CID 79981780
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 79998313
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
CID 112663391

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide (CID 79990677) is 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide is Cc1cc(C(=O)N(C)CCS(C)(=O)=O)sc1C#CCN.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide?
The InChIKey is YJJSZECRDPJPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-10-9-12(19-11(10)5-4-6-14)13(16)15(2)7-8-20(3,17)18/h9H,6-8,14H2,1-3H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide has a molecular weight of 314.43 g/mol, XLogP of 0.48, 4 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,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 79990677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).