(E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide

C16H16ClNO2S — CID 86264104

IUPAC(E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCCC(O)c1ccsc1
InChIInChI=1S/C16H16ClNO2S/c17-14-4-2-1-3-12(14)5-6-16(20)18-9-7-15(19)13-8-10-21-11-13/h1-6,8,10-11,15,19H,7,9H2,(H,18,20)/b6-5+
InChIKeyJVMFRGJXIABIOB-AATRIKPKSA-N
MW321.83 g/mol
LogP3.65
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide (PubChem CID 86264104) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide
PubChem CID86264104
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name(E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCCC(O)c1ccsc1
InChIInChI=1S/C16H16ClNO2S/c17-14-4-2-1-3-12(14)5-6-16(20)18-9-7-15(19)13-8-10-21-11-13/h1-6,8,10-11,15,19H,7,9H2,(H,18,20)/b6-5+
InChIKeyJVMFRGJXIABIOB-AATRIKPKSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.65
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)-3-(2-chlorophenyl)-N-[3-(furan-3-yl)-3-hydroxypropyl]prop-2-enamide
CID 71804425
3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037719
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 121132134
(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide
CID 86266725
(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 121132169
(E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide
CID 117054867
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
2,5-dichloro-N-(3-hydroxy-3-thiophen-3-ylpropyl)benzamide
CID 121132130
(E)-3-(3,4-dichlorophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)prop-2-enamide
CID 103771659
3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2884623
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide (CID 86264104) is (E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCCC(O)c1ccsc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide?
The InChIKey is JVMFRGJXIABIOB-AATRIKPKSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c17-14-4-2-1-3-12(14)5-6-16(20)18-9-7-15(19)13-8-10-21-11-13/h1-6,8,10-11,15,19H,7,9H2,(H,18,20)/b6-5+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide has a molecular weight of 321.83 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide is sourced from PubChem (CID 86264104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).