2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione

C20H23N3O4S — CID 142180226

IUPAC2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCNc1cccc(C(=O)N(C)C)c1O.C[C@@H](Nc1cc(=O)c1=O)c1cccs1
InChIInChI=1S/C10H14N2O2.C10H9NO2S/c1-11-8-6-4-5-7(9(8)13)10(14)12(2)3;1-6(9-3-2-4-14-9)11-7-5-8(12)10(7)13/h4-6,11,13H,1-3H3;2-6,11H,1H3/t;6-/m.1/s1
InChIKeyXLDHKJSVPTVNOU-FCXZQVPUSA-N
MW401.49 g/mol
LogP2.65
Rot. Bonds5

About 2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione

2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 142180226) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID142180226
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCNc1cccc(C(=O)N(C)C)c1O.C[C@@H](Nc1cc(=O)c1=O)c1cccs1
InChIInChI=1S/C10H14N2O2.C10H9NO2S/c1-11-8-6-4-5-7(9(8)13)10(14)12(2)3;1-6(9-3-2-4-14-9)11-7-5-8(12)10(7)13/h4-6,11,13H,1-3H3;2-6,11H,1H3/t;6-/m.1/s1
InChIKeyXLDHKJSVPTVNOU-FCXZQVPUSA-N
XLogP2.65
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[3,4-dioxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627
[3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium
CID 142857032
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735998
3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736300
3-[[3,4-dioxo-2-[(3,3,3-trifluoro-1-thiophen-2-ylpropyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736337
2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide
CID 20795558
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylthiophen-2-yl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735826
3-[[2,5-dioxo-4-[[(1R)-1-thiophen-2-ylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10112467
3-[[3,6-dioxo-5-[[(1R)-1-thiophen-2-ylpropyl]amino]-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996681
2-methyl-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 43737318
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142856758

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione (CID 142180226) is 2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione is CNc1cccc(C(=O)N(C)C)c1O.C[C@@H](Nc1cc(=O)c1=O)c1cccs1.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is XLDHKJSVPTVNOU-FCXZQVPUSA-N. The full InChI is InChI=1S/C10H14N2O2.C10H9NO2S/c1-11-8-6-4-5-7(9(8)13)10(14)12(2)3;1-6(9-3-2-4-14-9)11-7-5-8(12)10(7)13/h4-6,11,13H,1-3H3;2-6,11H,1H3/t;6-/m.1/s1.
What are the key properties of 2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione?
2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 401.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142180226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).