5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C21H20N4O4S — CID 44557635

IUPAC5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCC(Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIInChI=1S/C21H20N4O4S/c1-4-13(15-6-5-7-30-15)23-16-17(20(28)19(16)27)24-14-9-11(10-22)8-12(18(14)26)21(29)25(2)3/h5-9,13,23-24,26H,4H2,1-3H3
InChIKeyVBCZYGZLNUHVPO-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.93
Rot. Bonds7

About 5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 44557635) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID44557635
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCC(Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIInChI=1S/C21H20N4O4S/c1-4-13(15-6-5-7-30-15)23-16-17(20(28)19(16)27)24-14-9-11(10-22)8-12(18(14)26)21(29)25(2)3/h5-9,13,23-24,26H,4H2,1-3H3
InChIKeyVBCZYGZLNUHVPO-UHFFFAOYSA-N
XLogP2.93
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-(1-phenylpropylamino)pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772949
5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996626
5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 88938559
5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 142180487
3-[[3,6-dioxo-5-[[(1R)-1-thiophen-2-ylpropyl]amino]-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996681
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
3-[[2-[[(2S)-butan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2R)-butan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;5-cyano-3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(pent-1-yn-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 162229916
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-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627
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
5-cyano-3-[[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1S)-2,2-difluoro-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1S)-2-fluoro-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;methane
CID 162256588
3-[[2-ethyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772660

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 44557635) is 5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCC(Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1.
What is the InChIKey of 5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is VBCZYGZLNUHVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-4-13(15-6-5-7-30-15)23-16-17(20(28)19(16)27)24-14-9-11(10-22)8-12(18(14)26)21(29)25(2)3/h5-9,13,23-24,26H,4H2,1-3H3.
What are the key properties of 5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 424.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 44557635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).