N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide

C13H17NO3S — CID 103021901

IUPACN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)NCc1ccc(C#CCO)s1
InChIInChI=1S/C13H17NO3S/c1-13(2,17-3)12(16)14-9-11-7-6-10(18-11)5-4-8-15/h6-7,15H,8-9H2,1-3H3,(H,14,16)
InChIKeyXEMOPQQWEREKIN-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.13
Rot. Bonds4

About N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide

N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide (PubChem CID 103021901) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide
PubChem CID103021901
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)NCc1ccc(C#CCO)s1
InChIInChI=1S/C13H17NO3S/c1-13(2,17-3)12(16)14-9-11-7-6-10(18-11)5-4-8-15/h6-7,15H,8-9H2,1-3H3,(H,14,16)
InChIKeyXEMOPQQWEREKIN-UHFFFAOYSA-N
XLogP1.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

2-(2-methylpropoxy)-N-(1-thiophen-2-ylethyl)propanamide
CID 45818566
(2S)-2-ethoxy-N-(thiophen-2-ylmethyl)propanamide
CID 93615811
N-[(5-methylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 47043628
N-[(5-methylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 53510773
3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]propanamide
CID 64304970
(2R)-N-[(5-methylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 94182106
(2S)-N-[(5-methylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 94182107
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209909
N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209911
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209977
2-ethoxy-N-(2-thiophen-2-ylethyl)propanamide
CID 45819463
N-allyl-2-isopropoxy-N-[(5-methyl-2-thienyl)methyl]propanamide
CID 50962975

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide?
The IUPAC name of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide (CID 103021901) is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide.
What is the SMILES notation for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide?
The canonical SMILES for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide is COC(C)(C)C(=O)NCc1ccc(C#CCO)s1.
What is the InChIKey of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide?
The InChIKey is XEMOPQQWEREKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,17-3)12(16)14-9-11-7-6-10(18-11)5-4-8-15/h6-7,15H,8-9H2,1-3H3,(H,14,16).
What are the key properties of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide?
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide has a molecular weight of 267.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 103021901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).