(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide

C17H19NO3S — CID 96567011

IUPAC(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC[C@](C)(O)c1cccs1
InChIInChI=1S/C17H19NO3S/c1-17(20,15-8-5-11-22-15)12-18-16(19)10-9-13-6-3-4-7-14(13)21-2/h3-11,20H,12H2,1-2H3,(H,18,19)/b10-9+/t17-/m0/s1
InChIKeyIRXCECUXQRKBPL-FVNWOWOISA-N
MW317.41 g/mol
LogP2.79
Rot. Bonds6

About (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 96567011) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID96567011
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC[C@](C)(O)c1cccs1
InChIInChI=1S/C17H19NO3S/c1-17(20,15-8-5-11-22-15)12-18-16(19)10-9-13-6-3-4-7-14(13)21-2/h3-11,20H,12H2,1-2H3,(H,18,19)/b10-9+/t17-/m0/s1
InChIKeyIRXCECUXQRKBPL-FVNWOWOISA-N
XLogP2.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.79
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

N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 71985101
N-(2-hydroxy-2-thiophen-2-ylpropyl)-4-(2-methoxyphenyl)-3-methylbut-2-enamide
CID 111719972
(E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide
CID 146101049
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 103772890
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3,4,5-trimethoxybenzamide
CID 90499845
2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
CID 57046657
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-N-[(2S)-2-hydroxy-2-phenylpropyl]-3-thiophen-2-ylprop-2-enamide
CID 95367977
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
N-(2-hydroxy-2-thiophen-2-ylpropyl)-2,2-dimethylpropanamide
CID 71782337
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methoxybenzamide
CID 90499769

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 96567011) is (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NC[C@](C)(O)c1cccs1.
What is the InChIKey of (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is IRXCECUXQRKBPL-FVNWOWOISA-N. The full InChI is InChI=1S/C17H19NO3S/c1-17(20,15-8-5-11-22-15)12-18-16(19)10-9-13-6-3-4-7-14(13)21-2/h3-11,20H,12H2,1-2H3,(H,18,19)/b10-9+/t17-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 317.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 96567011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).