3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione

C21H23N3O4S — CID 123828932

IUPAC3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(C(CC2CCCS2)Nc2c(Nc3cccn(C)c3=O)c(=O)c2=O)o1
InChIInChI=1S/C21H23N3O4S/c1-12-7-8-16(28-12)15(11-13-5-4-10-29-13)23-18-17(19(25)20(18)26)22-14-6-3-9-24(2)21(14)27/h3,6-9,13,15,22-23H,4-5,10-11H2,1-2H3
InChIKeyDXAMCEFLOSHTNF-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.07
Rot. Bonds7

About 3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione

3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 123828932) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID123828932
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(C(CC2CCCS2)Nc2c(Nc3cccn(C)c3=O)c(=O)c2=O)o1
InChIInChI=1S/C21H23N3O4S/c1-12-7-8-16(28-12)15(11-13-5-4-10-29-13)23-18-17(19(25)20(18)26)22-14-6-3-9-24(2)21(14)27/h3,6-9,13,15,22-23H,4-5,10-11H2,1-2H3
InChIKeyDXAMCEFLOSHTNF-UHFFFAOYSA-N
XLogP3.07
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione (CID 123828932) is 3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione is Cc1ccc(C(CC2CCCS2)Nc2c(Nc3cccn(C)c3=O)c(=O)c2=O)o1.
What is the InChIKey of 3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is DXAMCEFLOSHTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-12-7-8-16(28-12)15(11-13-5-4-10-29-13)23-18-17(19(25)20(18)26)22-14-6-3-9-24(2)21(14)27/h3,6-9,13,15,22-23H,4-5,10-11H2,1-2H3.
What are the key properties of 3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 413.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 123828932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).