(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C18H21NO5S — CID 95983427

IUPAC(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC[C@H](O)c2cccs2)cc(OC)c1OC
InChIInChI=1S/C18H21NO5S/c1-22-14-9-12(10-15(23-2)18(14)24-3)6-7-17(21)19-11-13(20)16-5-4-8-25-16/h4-10,13,20H,11H2,1-3H3,(H,19,21)/b7-6+/t13-/m0/s1
InChIKeyPMZCFPMXPMQMKZ-YBJDMEARSA-N
MW363.44 g/mol
LogP2.64
Rot. Bonds8

About (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 95983427) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID95983427
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC[C@H](O)c2cccs2)cc(OC)c1OC
InChIInChI=1S/C18H21NO5S/c1-22-14-9-12(10-15(23-2)18(14)24-3)6-7-17(21)19-11-13(20)16-5-4-8-25-16/h4-10,13,20H,11H2,1-3H3,(H,19,21)/b7-6+/t13-/m0/s1
InChIKeyPMZCFPMXPMQMKZ-YBJDMEARSA-N
XLogP2.64
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.64
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

(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90499860
(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 121132169
(E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]prop-2-enamide
CID 18169474
1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6020428
(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11223344
(E)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11165109
N-(2-hydroxy-2-thiophen-2-ylethyl)-2,6-dimethoxybenzamide
CID 90500029
[4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287762
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 5207843
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
CID 46423626

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 95983427) is (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC[C@H](O)c2cccs2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is PMZCFPMXPMQMKZ-YBJDMEARSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-22-14-9-12(10-15(23-2)18(14)24-3)6-7-17(21)19-11-13(20)16-5-4-8-25-16/h4-10,13,20H,11H2,1-3H3,(H,19,21)/b7-6+/t13-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 363.44 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 95983427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).