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

C12H17NO2S — CID 43418090

IUPAC(E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCCC(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+
InChIKeyLEVUDHFEDMZAPM-SNAWJCMRSA-N
MW239.34 g/mol
LogP1.96
Rot. Bonds5

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

(E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 43418090) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID43418090
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCCC(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+
InChIKeyLEVUDHFEDMZAPM-SNAWJCMRSA-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

2-[(3-Methyl-thiophen-2-ylmethyl)-amino]-butan-1-ol
CID 3156001
(E)-N-butan-2-yl-3-thiophen-2-ylprop-2-enamide
CID 6372746
(E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 102673578
4-ethyl-N-(1-hydroxybutan-2-yl)-5-methylthiophene-2-carboxamide
CID 43391463
2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 5790973
(E)-N-(2-methoxyethyl)-3-thiophen-2-ylprop-2-enamide
CID 1744820
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857348
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857396
(E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
CID 103755803
(E)-N-(3,3-difluoro-2-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103769981
(E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 103915618
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 104857415

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 43418090) is (E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide is CCC(CO)NC(=O)/C=C/c1sccc1C.
What is the InChIKey of (E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is LEVUDHFEDMZAPM-SNAWJCMRSA-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+.
What are the key properties of (E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-N-(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-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 43418090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).