N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide

C13H19NO2S — CID 77046875

IUPACN-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCCC(C)(CO)NC(=O)C=Cc1sccc1C
InChIInChI=1S/C13H19NO2S/c1-4-13(3,9-15)14-12(16)6-5-11-10(2)7-8-17-11/h5-8,15H,4,9H2,1-3H3,(H,14,16)
InChIKeyKHTZLKLQJROMOB-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.35
Rot. Bonds5

About N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide

N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 77046875) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID77046875
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCCC(C)(CO)NC(=O)C=Cc1sccc1C
InChIInChI=1S/C13H19NO2S/c1-4-13(3,9-15)14-12(16)6-5-11-10(2)7-8-17-11/h5-8,15H,4,9H2,1-3H3,(H,14,16)
InChIKeyKHTZLKLQJROMOB-UHFFFAOYSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.35
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-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 107847318
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103843443
(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
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 77046984
(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 104981086
3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046821
(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 113232022
(E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60635971
(Z)-N'-(2-chloroacetyl)-3-(3-methylthiophen-2-yl)prop-2-enehydrazide
CID 6141778
3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046773

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 77046875) is N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide is CCC(C)(CO)NC(=O)C=Cc1sccc1C.
What is the InChIKey of N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is KHTZLKLQJROMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-13(3,9-15)14-12(16)6-5-11-10(2)7-8-17-11/h5-8,15H,4,9H2,1-3H3,(H,14,16).
What are the key properties of N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 253.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 77046875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).