N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide

C13H11NO4S — CID 10564469

IUPACN-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide
SMILESO=C(NCc1ccc(O)c(O)c1)C(=O)c1cccs1
InChIInChI=1S/C13H11NO4S/c15-9-4-3-8(6-10(9)16)7-14-13(18)12(17)11-2-1-5-19-11/h1-6,15-16H,7H2,(H,14,18)
InChIKeyIAFDNXAISMSSOE-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.66
Rot. Bonds4

About N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide

N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide (PubChem CID 10564469) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide
PubChem CID10564469
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC NameN-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide
SMILESO=C(NCc1ccc(O)c(O)c1)C(=O)c1cccs1
InChIInChI=1S/C13H11NO4S/c15-9-4-3-8(6-10(9)16)7-14-13(18)12(17)11-2-1-5-19-11/h1-6,15-16H,7H2,(H,14,18)
InChIKeyIAFDNXAISMSSOE-UHFFFAOYSA-N
XLogP1.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-oxo-2-thiophen-2-ylacetamide
CID 13301283
N-[(3,4-dihydroxyphenyl)methyl]-2-hydroxyprop-2-enamide
CID 174910195
3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727664
N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide
CID 67129617
N-benzylthiophene-2-carboxamide
CID 574227
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide
CID 61148881
N-[(2-hydroxyphenyl)methyl]thiophene-2-carboxamide
CID 25105717
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
CID 6724715
N-[(1,2-dimethylindol-5-yl)methyl]thiophene-2-carboxamide
CID 3245460
N-[[4-[(3-chlorophenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753115
4-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]benzene-1,2-diol
CID 43182622
N-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide
CID 11558152

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide (CID 10564469) is N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide is O=C(NCc1ccc(O)c(O)c1)C(=O)c1cccs1.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide?
The InChIKey is IAFDNXAISMSSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c15-9-4-3-8(6-10(9)16)7-14-13(18)12(17)11-2-1-5-19-11/h1-6,15-16H,7H2,(H,14,18).
What are the key properties of N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide?
N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide has a molecular weight of 277.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methyl]-2-oxo-2-thiophen-2-ylacetamide is sourced from PubChem (CID 10564469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).