5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide

C16H23NO2S — CID 106331042

IUPAC5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide
SMILESCCC(C)(CC)NC(=O)c1cc(C)c(C#CCCO)s1
InChIInChI=1S/C16H23NO2S/c1-5-16(4,6-2)17-15(19)14-11-12(3)13(20-14)9-7-8-10-18/h11,18H,5-6,8,10H2,1-4H3,(H,17,19)
InChIKeyGVFIKIYFEYGIRW-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.10
Rot. Bonds5

About 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide

5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide (PubChem CID 106331042) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide
PubChem CID106331042
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide
SMILESCCC(C)(CC)NC(=O)c1cc(C)c(C#CCCO)s1
InChIInChI=1S/C16H23NO2S/c1-5-16(4,6-2)17-15(19)14-11-12(3)13(20-14)9-7-8-10-18/h11,18H,5-6,8,10H2,1-4H3,(H,17,19)
InChIKeyGVFIKIYFEYGIRW-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.10
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 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide (CID 106331042) is 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide is CCC(C)(CC)NC(=O)c1cc(C)c(C#CCCO)s1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide?
The InChIKey is GVFIKIYFEYGIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-5-16(4,6-2)17-15(19)14-11-12(3)13(20-14)9-7-8-10-18/h11,18H,5-6,8,10H2,1-4H3,(H,17,19).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide has a molecular weight of 293.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 106331042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).