N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide

C18H20N2O3S — CID 154706316

IUPACN-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1cccs1
InChIInChI=1S/C18H20N2O3S/c1-2-17(22)19-11-18(23)20(12-14-7-4-3-5-8-14)13-15(21)16-9-6-10-24-16/h2-10,15,21H,1,11-13H2,(H,19,22)/t15-/m0/s1
InChIKeyKDRURSHMXUIMNB-HNNXBMFYSA-N
MW344.44 g/mol
LogP2.11
Rot. Bonds8

About N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide

N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide (PubChem CID 154706316) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide
PubChem CID154706316
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1cccs1
InChIInChI=1S/C18H20N2O3S/c1-2-17(22)19-11-18(23)20(12-14-7-4-3-5-8-14)13-15(21)16-9-6-10-24-16/h2-10,15,21H,1,11-13H2,(H,19,22)/t15-/m0/s1
InChIKeyKDRURSHMXUIMNB-HNNXBMFYSA-N
XLogP2.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide (CID 154706316) is N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1cccs1.
What is the InChIKey of N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide?
The InChIKey is KDRURSHMXUIMNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-17(22)19-11-18(23)20(12-14-7-4-3-5-8-14)13-15(21)16-9-6-10-24-16/h2-10,15,21H,1,11-13H2,(H,19,22)/t15-/m0/s1.
What are the key properties of N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide?
N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide has a molecular weight of 344.44 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 154706316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).