(E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide

C16H17NO3S — CID 97416926

IUPAC(E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide
SMILESCSc1ccc([C@@H](O)CNC(=O)/C=C/c2ccoc2)cc1
InChIInChI=1S/C16H17NO3S/c1-21-14-5-3-13(4-6-14)15(18)10-17-16(19)7-2-12-8-9-20-11-12/h2-9,11,15,18H,10H2,1H3,(H,17,19)/b7-2+/t15-/m0/s1
InChIKeyQFBLZHQTLSRFMM-HYNJPGQWSA-N
MW303.38 g/mol
LogP2.86
Rot. Bonds6

About (E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide

(E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide (PubChem CID 97416926) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is (E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide
PubChem CID97416926
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name(E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide
SMILESCSc1ccc([C@@H](O)CNC(=O)/C=C/c2ccoc2)cc1
InChIInChI=1S/C16H17NO3S/c1-21-14-5-3-13(4-6-14)15(18)10-17-16(19)7-2-12-8-9-20-11-12/h2-9,11,15,18H,10H2,1H3,(H,17,19)/b7-2+/t15-/m0/s1
InChIKeyQFBLZHQTLSRFMM-HYNJPGQWSA-N
XLogP2.86
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide
CID 72717738
3-(furan-3-yl)-N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]prop-2-enamide
CID 171130531
(E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]prop-2-enamide
CID 99873619
(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 23874492
(E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide
CID 91630864
3-(furan-3-yl)-N-[2-hydroxy-2-(5-thiophen-3-ylfuran-2-yl)ethyl]prop-2-enamide
CID 171130476
ethyl 2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]acetate
CID 2246384
N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-(3-methylphenyl)acetamide
CID 97416790
(E)-3-(furan-3-yl)-N-[(2S)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]prop-2-enamide
CID 124760459
(E)-3-(furan-3-yl)-N-[2-(furan-3-yl)ethyl]prop-2-enamide
CID 71807047
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-oxoimidazolidine-1-carboxamide
CID 71803847
(Z)-N-(2-hydroxyethyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 141167180

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide (CID 97416926) is (E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide is CSc1ccc([C@@H](O)CNC(=O)/C=C/c2ccoc2)cc1.
What is the InChIKey of (E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide?
The InChIKey is QFBLZHQTLSRFMM-HYNJPGQWSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-21-14-5-3-13(4-6-14)15(18)10-17-16(19)7-2-12-8-9-20-11-12/h2-9,11,15,18H,10H2,1H3,(H,17,19)/b7-2+/t15-/m0/s1.
What are the key properties of (E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide?
(E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide has a molecular weight of 303.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 97416926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).