(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide

C21H21N3O3S — CID 122264692

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide
SMILESCc1cc(C)n(C(CNC(=O)/C=C/c2ccc3c(c2)OCO3)c2cccs2)n1
InChIInChI=1S/C21H21N3O3S/c1-14-10-15(2)24(23-14)17(20-4-3-9-28-20)12-22-21(25)8-6-16-5-7-18-19(11-16)27-13-26-18/h3-11,17H,12-13H2,1-2H3,(H,22,25)/b8-6+
InChIKeyIQKZSCYSUUXXHV-SOFGYWHQSA-N
MW395.48 g/mol
LogP3.71
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide (PubChem CID 122264692) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide
PubChem CID122264692
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide
SMILESCc1cc(C)n(C(CNC(=O)/C=C/c2ccc3c(c2)OCO3)c2cccs2)n1
InChIInChI=1S/C21H21N3O3S/c1-14-10-15(2)24(23-14)17(20-4-3-9-28-20)12-22-21(25)8-6-16-5-7-18-19(11-16)27-13-26-18/h3-11,17H,12-13H2,1-2H3,(H,22,25)/b8-6+
InChIKeyIQKZSCYSUUXXHV-SOFGYWHQSA-N
XLogP3.71
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 122264693
(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 122244395
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide
CID 90570885
3-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 7041597
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-methylphenyl)urea
CID 122264994
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
N'-cyclopentyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 122264910
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide
CID 122265611
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(2-methylphenyl)urea
CID 122244384
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide (CID 122264692) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide is Cc1cc(C)n(C(CNC(=O)/C=C/c2ccc3c(c2)OCO3)c2cccs2)n1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide?
The InChIKey is IQKZSCYSUUXXHV-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-10-15(2)24(23-14)17(20-4-3-9-28-20)12-22-21(25)8-6-16-5-7-18-19(11-16)27-13-26-18/h3-11,17H,12-13H2,1-2H3,(H,22,25)/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide has a molecular weight of 395.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide is sourced from PubChem (CID 122264692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).