3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione

C21H17N3O2S — CID 87658914

IUPAC3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C21H17N3O2S/c1-13(14-2-4-15(5-3-14)16-8-11-27-12-16)23-18-19(21(26)20(18)25)24-17-6-9-22-10-7-17/h2-13,23H,1H3,(H,22,24)
InChIKeyLSTNXWWVPWDNIQ-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.32
Rot. Bonds6

About 3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione

3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 87658914) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID87658914
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C21H17N3O2S/c1-13(14-2-4-15(5-3-14)16-8-11-27-12-16)23-18-19(21(26)20(18)25)24-17-6-9-22-10-7-17/h2-13,23H,1H3,(H,22,24)
InChIKeyLSTNXWWVPWDNIQ-UHFFFAOYSA-N
XLogP4.32
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 91589237
3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87658887
3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659149
3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659025
3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 139778461
methyl (2R)-2-(4-thiophen-3-ylphenyl)propanoate
CID 76968567
(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide
CID 87660225
1-(4-thiophen-3-ylphenyl)ethanamine
CID 65100555
3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 87659261
2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
CID 87658566
(2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
CID 25206882
4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
CID 10852956

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione (CID 87658914) is 3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione is CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is LSTNXWWVPWDNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13(14-2-4-15(5-3-14)16-8-11-27-12-16)23-18-19(21(26)20(18)25)24-17-6-9-22-10-7-17/h2-13,23H,1H3,(H,22,24).
What are the key properties of 3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 375.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87658914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).