[1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite

C20H24FN3O4S — CID 177176769

IUPAC[1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite
SMILESCCC(CC)Nc1c(Nc2cccc(C(=O)N3CCC(SF)C3)c2O)c(=O)c1=O
InChIInChI=1S/C20H24FN3O4S/c1-3-11(4-2)22-15-16(19(27)18(15)26)23-14-7-5-6-13(17(14)25)20(28)24-9-8-12(10-24)29-21/h5-7,11-12,22-23,25H,3-4,8-10H2,1-2H3
InChIKeyCYRXBHOPFRVNAF-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.16
Rot. Bonds8

About [1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite

[1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite (PubChem CID 177176769) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is [1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite
PubChem CID177176769
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Name[1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite
SMILESCCC(CC)Nc1c(Nc2cccc(C(=O)N3CCC(SF)C3)c2O)c(=O)c1=O
InChIInChI=1S/C20H24FN3O4S/c1-3-11(4-2)22-15-16(19(27)18(15)26)23-14-7-5-6-13(17(14)25)20(28)24-9-8-12(10-24)29-21/h5-7,11-12,22-23,25H,3-4,8-10H2,1-2H3
InChIKeyCYRXBHOPFRVNAF-UHFFFAOYSA-N
XLogP3.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.16
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

1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
3-[2-hydroxy-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 88545399
4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
CID 58736438
3-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-2-hydroxyanilino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
CID 135286875
3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide
CID 89354793
3-[3-(azepane-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 58736566
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 58736729
3-[[(1R)-1-cyclohexa-1,3-dien-1-ylpropyl]amino]-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 163844490
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
CID 88939971
3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
CID 74319971
3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 23648965

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite?
The IUPAC name of [1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite (CID 177176769) is [1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite.
What is the SMILES notation for [1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite?
The canonical SMILES for [1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite is CCC(CC)Nc1c(Nc2cccc(C(=O)N3CCC(SF)C3)c2O)c(=O)c1=O.
What is the InChIKey of [1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite?
The InChIKey is CYRXBHOPFRVNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-3-11(4-2)22-15-16(19(27)18(15)26)23-14-7-5-6-13(17(14)25)20(28)24-9-8-12(10-24)29-21/h5-7,11-12,22-23,25H,3-4,8-10H2,1-2H3.
What are the key properties of [1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite?
[1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite has a molecular weight of 421.49 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite is sourced from PubChem (CID 177176769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).