N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide

C15H19NO2S — CID 107002378

IUPACN-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)CC1C(=O)NCc1sccc1C#CCCO
InChIInChI=1S/C15H19NO2S/c1-15(2)9-12(15)14(18)16-10-13-11(6-8-19-13)5-3-4-7-17/h6,8,12,17H,4,7,9-10H2,1-2H3,(H,16,18)
InChIKeyZQIRXDHZXZPZPU-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.14
Rot. Bonds4

About N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide

N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 107002378) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID107002378
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC NameN-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)CC1C(=O)NCc1sccc1C#CCCO
InChIInChI=1S/C15H19NO2S/c1-15(2)9-12(15)14(18)16-10-13-11(6-8-19-13)5-3-4-7-17/h6,8,12,17H,4,7,9-10H2,1-2H3,(H,16,18)
InChIKeyZQIRXDHZXZPZPU-UHFFFAOYSA-N
XLogP2.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.14
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-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide (CID 107002378) is N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)CC1C(=O)NCc1sccc1C#CCCO.
What is the InChIKey of N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is ZQIRXDHZXZPZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-15(2)9-12(15)14(18)16-10-13-11(6-8-19-13)5-3-4-7-17/h6,8,12,17H,4,7,9-10H2,1-2H3,(H,16,18).
What are the key properties of N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide?
N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 277.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 107002378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).