N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide

C11H12N2O2S — CID 75390546

IUPACN-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide
SMILESC#CCC(NC(=O)c1ccc(C)s1)C(N)=O
InChIInChI=1S/C11H12N2O2S/c1-3-4-8(10(12)14)13-11(15)9-6-5-7(2)16-9/h1,5-6,8H,4H2,2H3,(H2,12,14)(H,13,15)
InChIKeyXSECOUYUKYYBRG-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.66
Rot. Bonds4

About N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide

N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide (PubChem CID 75390546) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide
PubChem CID75390546
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC NameN-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide
SMILESC#CCC(NC(=O)c1ccc(C)s1)C(N)=O
InChIInChI=1S/C11H12N2O2S/c1-3-4-8(10(12)14)13-11(15)9-6-5-7(2)16-9/h1,5-6,8H,4H2,2H3,(H2,12,14)(H,13,15)
InChIKeyXSECOUYUKYYBRG-UHFFFAOYSA-N
XLogP0.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide?
The IUPAC name of N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide (CID 75390546) is N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide is C#CCC(NC(=O)c1ccc(C)s1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide?
The InChIKey is XSECOUYUKYYBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-3-4-8(10(12)14)13-11(15)9-6-5-7(2)16-9/h1,5-6,8H,4H2,2H3,(H2,12,14)(H,13,15).
What are the key properties of N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide?
N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide has a molecular weight of 236.30 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopent-4-yn-2-yl)-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 75390546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).