3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane

C23H30N4O4S — CID 142856758

IUPAC3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
SMILESCC.CC(C)C(Nc1c(N(N)c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIInChI=1S/C21H24N4O4S.C2H6/c1-11(2)15(14-9-6-10-30-14)23-16-17(20(28)19(16)27)25(22)13-8-5-7-12(18(13)26)21(29)24(3)4;1-2/h5-11,15,23,26H,22H2,1-4H3;1-2H3
InChIKeySTGOTHGCJQMQGK-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.60
Rot. Bonds7

About 3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane

3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane (PubChem CID 142856758) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane.

Molecular Properties

Compound Name3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
PubChem CID142856758
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
SMILESCC.CC(C)C(Nc1c(N(N)c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIInChI=1S/C21H24N4O4S.C2H6/c1-11(2)15(14-9-6-10-30-14)23-16-17(20(28)19(16)27)25(22)13-8-5-7-12(18(13)26)21(29)24(3)4;1-2/h5-11,15,23,26H,22H2,1-4H3;1-2H3
InChIKeySTGOTHGCJQMQGK-UHFFFAOYSA-N
XLogP3.60
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142857087
3-[[3,4-dioxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627
2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 142856943
[3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium
CID 142857032
3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810453
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
2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 163932989
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-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione
CID 142180226
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-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylthiophen-2-yl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735826

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?
The IUPAC name of 3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane (CID 142856758) is 3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane.
What is the SMILES notation for 3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?
The canonical SMILES for 3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane is CC.CC(C)C(Nc1c(N(N)c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1.
What is the InChIKey of 3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?
The InChIKey is STGOTHGCJQMQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S.C2H6/c1-11(2)15(14-9-6-10-30-14)23-16-17(20(28)19(16)27)25(22)13-8-5-7-12(18(13)26)21(29)24(3)4;1-2/h5-11,15,23,26H,22H2,1-4H3;1-2H3.
What are the key properties of 3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?
3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane has a molecular weight of 458.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane is sourced from PubChem (CID 142856758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).