N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide

C17H19NO4S — CID 59626605

IUPACN-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide
SMILESCOc1cc(CCNC(=O)C(CC=O)c2cccs2)ccc1O
InChIInChI=1S/C17H19NO4S/c1-22-15-11-12(4-5-14(15)20)6-8-18-17(21)13(7-9-19)16-3-2-10-23-16/h2-5,9-11,13,20H,6-8H2,1H3,(H,18,21)
InChIKeyXAQSKQRNVHXRKJ-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.49
Rot. Bonds8

About N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide

N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide (PubChem CID 59626605) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide
PubChem CID59626605
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC NameN-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide
SMILESCOc1cc(CCNC(=O)C(CC=O)c2cccs2)ccc1O
InChIInChI=1S/C17H19NO4S/c1-22-15-11-12(4-5-14(15)20)6-8-18-17(21)13(7-9-19)16-3-2-10-23-16/h2-5,9-11,13,20H,6-8H2,1H3,(H,18,21)
InChIKeyXAQSKQRNVHXRKJ-UHFFFAOYSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 67520120
(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 69019591
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 785974
(2S)-2-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(4-phenylphenyl)acetamide
CID 69017627
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methyl-1-thiophen-2-ylpropyl)amino]acetamide
CID 55411817
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid
CID 21434721
2-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 69018228
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
(1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992202
methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 144758132
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 102585862

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide?
The IUPAC name of N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide (CID 59626605) is N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide?
The canonical SMILES for N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide is COc1cc(CCNC(=O)C(CC=O)c2cccs2)ccc1O.
What is the InChIKey of N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide?
The InChIKey is XAQSKQRNVHXRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-22-15-11-12(4-5-14(15)20)6-8-18-17(21)13(7-9-19)16-3-2-10-23-16/h2-5,9-11,13,20H,6-8H2,1H3,(H,18,21).
What are the key properties of N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide?
N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide has a molecular weight of 333.41 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide is sourced from PubChem (CID 59626605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).