5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide

C12H15N3O2S — CID 79696873

IUPAC5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
SMILESCNC(=O)CN(C)C(=O)c1csc(C#CCN)c1
InChIInChI=1S/C12H15N3O2S/c1-14-11(16)7-15(2)12(17)9-6-10(18-8-9)4-3-5-13/h6,8H,5,7,13H2,1-2H3,(H,14,16)
InChIKeyNRKODMLXPQXTPI-UHFFFAOYSA-N
MW265.34 g/mol
LogP-0.12
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide

5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide (PubChem CID 79696873) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
PubChem CID79696873
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
SMILESCNC(=O)CN(C)C(=O)c1csc(C#CCN)c1
InChIInChI=1S/C12H15N3O2S/c1-14-11(16)7-15(2)12(17)9-6-10(18-8-9)4-3-5-13/h6,8H,5,7,13H2,1-2H3,(H,14,16)
InChIKeyNRKODMLXPQXTPI-UHFFFAOYSA-N
XLogP-0.12
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide (CID 79696873) is 5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide is CNC(=O)CN(C)C(=O)c1csc(C#CCN)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide?
The InChIKey is NRKODMLXPQXTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-14-11(16)7-15(2)12(17)9-6-10(18-8-9)4-3-5-13/h6,8H,5,7,13H2,1-2H3,(H,14,16).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide?
5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide has a molecular weight of 265.34 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide is sourced from PubChem (CID 79696873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).