2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide

C26H27N3O4S — CID 142810474

IUPAC2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
SMILESCC1=CSC(C(NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)C2O)c2ccccc2)=CC1
InChIInChI=1S/C26H27N3O4S/c1-15-12-13-19(34-14-15)20(16-8-5-4-6-9-16)28-22-21(24(31)25(22)32)27-18-11-7-10-17(23(18)30)26(33)29(2)3/h4-11,13-14,20,25,27-28,30,32H,12H2,1-3H3
InChIKeyCHWTWMVHAMKNKL-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.92
Rot. Bonds7

About 2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide

2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide (PubChem CID 142810474) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
PubChem CID142810474
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
SMILESCC1=CSC(C(NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)C2O)c2ccccc2)=CC1
InChIInChI=1S/C26H27N3O4S/c1-15-12-13-19(34-14-15)20(16-8-5-4-6-9-16)28-22-21(24(31)25(22)32)27-18-11-7-10-17(23(18)30)26(33)29(2)3/h4-11,13-14,20,25,27-28,30,32H,12H2,1-3H3
InChIKeyCHWTWMVHAMKNKL-UHFFFAOYSA-N
XLogP3.92
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142856752
3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 163443091
acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142180724
2-hydroxy-N,N-dimethyl-3-[[4-oxo-3-[[(1S)-1-phenylpropyl]amino]spiro[bicyclo[3.1.0]hex-2-ene-6,1'-cyclopropane]-2-yl]amino]benzamide
CID 142180683
3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810283
2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid
CID 163938649
3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne
CID 142810369
3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795612
3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180577
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
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736659

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide (CID 142810474) is 2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide is CC1=CSC(C(NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)C2O)c2ccccc2)=CC1.
What is the InChIKey of 2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is CHWTWMVHAMKNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-15-12-13-19(34-14-15)20(16-8-5-4-6-9-16)28-22-21(24(31)25(22)32)27-18-11-7-10-17(23(18)30)26(33)29(2)3/h4-11,13-14,20,25,27-28,30,32H,12H2,1-3H3.
What are the key properties of 2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?
2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 477.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 142810474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).