N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide

C13H19NO2S — CID 77112820

IUPACN-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1C=CC(=O)NCC(C)CCO
InChIInChI=1S/C13H19NO2S/c1-10(5-7-15)9-14-13(16)4-3-12-11(2)6-8-17-12/h3-4,6,8,10,15H,5,7,9H2,1-2H3,(H,14,16)
InChIKeyNRQVIXNVBSUAHG-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.20
Rot. Bonds6

About N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide

N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 77112820) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID77112820
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1C=CC(=O)NCC(C)CCO
InChIInChI=1S/C13H19NO2S/c1-10(5-7-15)9-14-13(16)4-3-12-11(2)6-8-17-12/h3-4,6,8,10,15H,5,7,9H2,1-2H3,(H,14,16)
InChIKeyNRQVIXNVBSUAHG-UHFFFAOYSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.20
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-(2-hydroxy-4-methylpentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103771088
(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 113232022
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874
(E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
CID 103755803
(E)-N-(2-hydroxy-2-phenylethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 43416373
(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 115703620
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103843443
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 107847318
(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 104981086
3-(4-ethylphenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112880

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 77112820) is N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1C=CC(=O)NCC(C)CCO.
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is NRQVIXNVBSUAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(5-7-15)9-14-13(16)4-3-12-11(2)6-8-17-12/h3-4,6,8,10,15H,5,7,9H2,1-2H3,(H,14,16).
What are the key properties of N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 253.37 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 77112820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).