[3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium

C19H20N3O4S+ — CID 142857032

IUPAC[3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium
SMILESC[C@@H](Nc1c([NH2+]c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIInChI=1S/C19H19N3O4S/c1-10(13-8-5-9-27-13)20-14-15(18(25)17(14)24)21-12-7-4-6-11(16(12)23)19(26)22(2)3/h4-10,20-21,23H,1-3H3/p+1/t10-/m1/s1
InChIKeyRHEMNXGPTWMSDI-SNVBAGLBSA-O
MW386.45 g/mol
LogP1.45
Rot. Bonds6

About [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium

[3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium (PubChem CID 142857032) has the molecular formula C19H20N3O4S+ and a molecular weight of 386.45 g/mol. Its IUPAC name is [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium.

Molecular Properties

Compound Name[3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium
PubChem CID142857032
Molecular FormulaC19H20N3O4S+
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name[3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium
SMILESC[C@@H](Nc1c([NH2+]c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIInChI=1S/C19H19N3O4S/c1-10(13-8-5-9-27-13)20-14-15(18(25)17(14)24)21-12-7-4-6-11(16(12)23)19(26)22(2)3/h4-10,20-21,23H,1-3H3/p+1/t10-/m1/s1
InChIKeyRHEMNXGPTWMSDI-SNVBAGLBSA-O
XLogP1.45
TPSA103.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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
2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione
CID 142180226
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-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142856758
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-[[2-[[(1R)-1-(5-methylthiophen-2-yl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735826
3-[[3,4-dioxo-2-(2-thiophen-2-ylpropan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10237645
lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide
CID 142180277
3-[[3,6-dioxo-5-[[(1R)-1-thiophen-2-ylpropyl]amino]-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996681
N,N-dimethyl-4-(1-thiophen-2-ylethylamino)pyridine-2-carboxamide
CID 43402714
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

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium?
The IUPAC name of [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium (CID 142857032) is [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium.
What is the SMILES notation for [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium?
The canonical SMILES for [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium is C[C@@H](Nc1c([NH2+]c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1.
What is the InChIKey of [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium?
The InChIKey is RHEMNXGPTWMSDI-SNVBAGLBSA-O. The full InChI is InChI=1S/C19H19N3O4S/c1-10(13-8-5-9-27-13)20-14-15(18(25)17(14)24)21-12-7-4-6-11(16(12)23)19(26)22(2)3/h4-10,20-21,23H,1-3H3/p+1/t10-/m1/s1.
What are the key properties of [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium?
[3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium has a molecular weight of 386.45 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium is sourced from PubChem (CID 142857032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).