N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide

C12H17NO2S — CID 77055780

IUPACN-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC(C)CO)s1
InChIInChI=1S/C12H17NO2S/c1-9(8-14)7-13-12(15)6-5-11-4-3-10(2)16-11/h3-6,9,14H,7-8H2,1-2H3,(H,13,15)
InChIKeyLIFWBCZKXSJNJW-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.81
Rot. Bonds5

About N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide

N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 77055780) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID77055780
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC(C)CO)s1
InChIInChI=1S/C12H17NO2S/c1-9(8-14)7-13-12(15)6-5-11-4-3-10(2)16-11/h3-6,9,14H,7-8H2,1-2H3,(H,13,15)
InChIKeyLIFWBCZKXSJNJW-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 102914905
(E)-N-(2-ethylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 115612726
(E)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 43389925
(E)-N-[2-(2-hydroxyethyl)pentyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103820584
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 40728169
(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 65037251
(E)-N-[(1R)-2-hydroxy-1-phenylethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103944452
(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
CID 102914567
methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 47109403
3-(4-ethylphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055669
4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 43091779
(E)-N-(2-hydroxy-2-methylpentyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 113246004

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 77055780) is N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(C=CC(=O)NCC(C)CO)s1.
What is the InChIKey of N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is LIFWBCZKXSJNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(8-14)7-13-12(15)6-5-11-4-3-10(2)16-11/h3-6,9,14H,7-8H2,1-2H3,(H,13,15).
What are the key properties of N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 239.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 77055780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).