N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide

C12H17NO2S — CID 146095099

IUPACN-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCC(O)c1ccc(C)s1
InChIInChI=1S/C12H17NO2S/c1-4-12(15)13(3)8-7-10(14)11-6-5-9(2)16-11/h4-6,10,14H,1,7-8H2,2-3H3
InChIKeyBTFAZJNGHVWCRI-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.12
Rot. Bonds5

About N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide

N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide (PubChem CID 146095099) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide
PubChem CID146095099
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCC(O)c1ccc(C)s1
InChIInChI=1S/C12H17NO2S/c1-4-12(15)13(3)8-7-10(14)11-6-5-9(2)16-11/h4-6,10,14H,1,7-8H2,2-3H3
InChIKeyBTFAZJNGHVWCRI-UHFFFAOYSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide?
The IUPAC name of N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide (CID 146095099) is N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CCC(O)c1ccc(C)s1.
What is the InChIKey of N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide?
The InChIKey is BTFAZJNGHVWCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-12(15)13(3)8-7-10(14)11-6-5-9(2)16-11/h4-6,10,14H,1,7-8H2,2-3H3.
What are the key properties of N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide?
N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide has a molecular weight of 239.34 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-3-(5-methylthiophen-2-yl)propyl]-N-methylprop-2-enamide is sourced from PubChem (CID 146095099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).