3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide

C20H17NO5S — CID 171145415

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(-c2ccco2)s1
InChIInChI=1S/C20H17NO5S/c22-14(18-6-7-19(27-18)16-2-1-9-24-16)11-21-20(23)8-4-13-3-5-15-17(10-13)26-12-25-15/h1-10,14,22H,11-12H2,(H,21,23)
InChIKeyPBJIRNZBPCLKDE-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.60
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide (PubChem CID 171145415) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide
PubChem CID171145415
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(-c2ccco2)s1
InChIInChI=1S/C20H17NO5S/c22-14(18-6-7-19(27-18)16-2-1-9-24-16)11-21-20(23)8-4-13-3-5-15-17(10-13)26-12-25-15/h1-10,14,22H,11-12H2,(H,21,23)
InChIKeyPBJIRNZBPCLKDE-UHFFFAOYSA-N
XLogP3.60
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]prop-2-enamide
CID 30608025
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
CID 76994597
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide
CID 124760155
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
3-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 7041597
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide (CID 171145415) is 3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(-c2ccco2)s1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide?
The InChIKey is PBJIRNZBPCLKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c22-14(18-6-7-19(27-18)16-2-1-9-24-16)11-21-20(23)8-4-13-3-5-15-17(10-13)26-12-25-15/h1-10,14,22H,11-12H2,(H,21,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide has a molecular weight of 383.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide is sourced from PubChem (CID 171145415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).