5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide

C17H26N2OS — CID 79997871

IUPAC5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide
SMILESCCC(CC)CN(CC)C(=O)c1cc(C)c(C#CCN)s1
InChIInChI=1S/C17H26N2OS/c1-5-14(6-2)12-19(7-3)17(20)16-11-13(4)15(21-16)9-8-10-18/h11,14H,5-7,10,12,18H2,1-4H3
InChIKeyMBJXMINEXHKPQL-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.27
Rot. Bonds6

About 5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide (PubChem CID 79997871) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide
PubChem CID79997871
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide
SMILESCCC(CC)CN(CC)C(=O)c1cc(C)c(C#CCN)s1
InChIInChI=1S/C17H26N2OS/c1-5-14(6-2)12-19(7-3)17(20)16-11-13(4)15(21-16)9-8-10-18/h11,14H,5-7,10,12,18H2,1-4H3
InChIKeyMBJXMINEXHKPQL-UHFFFAOYSA-N
XLogP3.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide (CID 79997871) is 5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide is CCC(CC)CN(CC)C(=O)c1cc(C)c(C#CCN)s1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide?
The InChIKey is MBJXMINEXHKPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-5-14(6-2)12-19(7-3)17(20)16-11-13(4)15(21-16)9-8-10-18/h11,14H,5-7,10,12,18H2,1-4H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide has a molecular weight of 306.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79997871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).