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

C13H12N2O3S — CID 805233

IUPACN-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)NN=Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H12N2O3S/c16-11-4-3-9(6-12(11)17)8-14-15-13(18)7-10-2-1-5-19-10/h1-6,8,16-17H,7H2,(H,15,18)
InChIKeyOHDHQWUPMSEMMI-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.85
Rot. Bonds4

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

N-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide (PubChem CID 805233) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
PubChem CID805233
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC NameN-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)NN=Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H12N2O3S/c16-11-4-3-9(6-12(11)17)8-14-15-13(18)7-10-2-1-5-19-10/h1-6,8,16-17H,7H2,(H,15,18)
InChIKeyOHDHQWUPMSEMMI-UHFFFAOYSA-N
XLogP1.85
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 135905133
N-(pyridin-4-ylmethylideneamino)-2-thiophen-2-ylacetamide
CID 697261
N-[(4-ethylphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929739
N-[(4-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929721
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 5425302
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 135680361
N-[(3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929758
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxyacetamide
CID 135435759
N-(pyridin-3-ylmethylideneamino)-2-thiophen-2-ylacetamide
CID 696915
N-[(Z)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126213621
N-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 7516719
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 5132547

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide (CID 805233) is N-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)NN=Cc1ccc(O)c(O)c1.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide?
The InChIKey is OHDHQWUPMSEMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-11-4-3-9(6-12(11)17)8-14-15-13(18)7-10-2-1-5-19-10/h1-6,8,16-17H,7H2,(H,15,18).
What are the key properties of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide?
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide has a molecular weight of 276.32 g/mol, XLogP of 1.85, 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)methylideneamino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 805233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).