N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide

C13H17NO3S — CID 113374803

IUPACN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)NCc1cc(C#CCCO)cs1
InChIInChI=1S/C13H17NO3S/c1-10(17-2)13(16)14-8-12-7-11(9-18-12)5-3-4-6-15/h7,9-10,15H,4,6,8H2,1-2H3,(H,14,16)
InChIKeyGCDZDUVMWFEAIF-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.13
Rot. Bonds5

About N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide

N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide (PubChem CID 113374803) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide.

Molecular Properties

Compound NameN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide
PubChem CID113374803
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)NCc1cc(C#CCCO)cs1
InChIInChI=1S/C13H17NO3S/c1-10(17-2)13(16)14-8-12-7-11(9-18-12)5-3-4-6-15/h7,9-10,15H,4,6,8H2,1-2H3,(H,14,16)
InChIKeyGCDZDUVMWFEAIF-UHFFFAOYSA-N
XLogP1.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.13
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 N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide?
The IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide (CID 113374803) is N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide.
What is the SMILES notation for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide?
The canonical SMILES for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide is COC(C)C(=O)NCc1cc(C#CCCO)cs1.
What is the InChIKey of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide?
The InChIKey is GCDZDUVMWFEAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10(17-2)13(16)14-8-12-7-11(9-18-12)5-3-4-6-15/h7,9-10,15H,4,6,8H2,1-2H3,(H,14,16).
What are the key properties of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide?
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide has a molecular weight of 267.35 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide is sourced from PubChem (CID 113374803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).