(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide

C13H19NO2S — CID 115703620

IUPAC(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCCC(O)CCNC(=O)/C=C/c1sccc1C
InChIInChI=1S/C13H19NO2S/c1-3-11(15)6-8-14-13(16)5-4-12-10(2)7-9-17-12/h4-5,7,9,11,15H,3,6,8H2,1-2H3,(H,14,16)/b5-4+
InChIKeyWKOUPUSGFXSRQB-SNAWJCMRSA-N
MW253.37 g/mol
LogP2.35
Rot. Bonds6

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

(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 115703620) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID115703620
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCCC(O)CCNC(=O)/C=C/c1sccc1C
InChIInChI=1S/C13H19NO2S/c1-3-11(15)6-8-14-13(16)5-4-12-10(2)7-9-17-12/h4-5,7,9,11,15H,3,6,8H2,1-2H3,(H,14,16)/b5-4+
InChIKeyWKOUPUSGFXSRQB-SNAWJCMRSA-N
XLogP2.35
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 ≤ 52.35
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-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-(2-hydroxy-4-methylpentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103771088
(E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
CID 103755803
5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid
CID 76931596
N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77112820
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103843443
(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 104981086
(E)-N-(2-hydroxy-2-phenylethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 43416373
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874
(Z)-N'-(2-chloroacetyl)-3-(3-methylthiophen-2-yl)prop-2-enehydrazide
CID 6141778

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 115703620) is (E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is CCC(O)CCNC(=O)/C=C/c1sccc1C.
What is the InChIKey of (E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is WKOUPUSGFXSRQB-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-11(15)6-8-14-13(16)5-4-12-10(2)7-9-17-12/h4-5,7,9,11,15H,3,6,8H2,1-2H3,(H,14,16)/b5-4+.
What are the key properties of (E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 253.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 115703620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).