(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide

C12H17NO2S — CID 104981086

IUPAC(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCC[C@@H](CO)NC(=O)/C=C/c1sccc1C
InChIInChI=1S/C12H17NO2S/c1-3-10(8-14)13-12(15)5-4-11-9(2)6-7-16-11/h4-7,10,14H,3,8H2,1-2H3,(H,13,15)/b5-4+/t10-/m0/s1
InChIKeyLEVUDHFEDMZAPM-YEZKRMTDSA-N
MW239.34 g/mol
LogP1.96
Rot. Bonds5

About (E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 104981086) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID104981086
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCC[C@@H](CO)NC(=O)/C=C/c1sccc1C
InChIInChI=1S/C12H17NO2S/c1-3-10(8-14)13-12(15)5-4-11-9(2)6-7-16-11/h4-7,10,14H,3,8H2,1-2H3,(H,13,15)/b5-4+/t10-/m0/s1
InChIKeyLEVUDHFEDMZAPM-YEZKRMTDSA-N
XLogP1.96
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 ≤ 51.96
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

N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 113232022
(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 115703620
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
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77046875
(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93040792
(E)-3-(furan-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43416620
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103843443
N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77112820

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 104981086) is (E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide is CC[C@@H](CO)NC(=O)/C=C/c1sccc1C.
What is the InChIKey of (E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is LEVUDHFEDMZAPM-YEZKRMTDSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-10(8-14)13-12(15)5-4-11-9(2)6-7-16-11/h4-7,10,14H,3,8H2,1-2H3,(H,13,15)/b5-4+/t10-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 239.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 104981086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).