furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate

C31H22N2O7S2 — CID 157365840

IUPACfuran-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(c2cccs2)CC(=O)C1.N#Cc1ccco1.O=C1CC(c2cccs2)=C2C(=O)NC(c3ccco3)=C12
InChIInChI=1S/C15H9NO3S.C11H10O3S.C5H3NO/c17-9-7-8(11-4-2-6-20-11)12-13(9)14(16-15(12)18)10-3-1-5-19-10;1-14-11(13)9-6-7(12)5-8(9)10-3-2-4-15-10;6-4-5-2-1-3-7-5/h1-6H,7H2,(H,16,18);2-4H,5-6H2,1H3;1-3H
InChIKeyBJEAOXWMMNDSCD-UHFFFAOYSA-N
MW598.66 g/mol
LogP5.80
Rot. Bonds4

About furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate

furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate (PubChem CID 157365840) has the molecular formula C31H22N2O7S2 and a molecular weight of 598.66 g/mol. Its IUPAC name is furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate.

Molecular Properties

Compound Namefuran-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate
PubChem CID157365840
Molecular FormulaC31H22N2O7S2
Molecular Weight598.66 g/mol
Exact Mass598.09
IUPAC Namefuran-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(c2cccs2)CC(=O)C1.N#Cc1ccco1.O=C1CC(c2cccs2)=C2C(=O)NC(c3ccco3)=C12
InChIInChI=1S/C15H9NO3S.C11H10O3S.C5H3NO/c17-9-7-8(11-4-2-6-20-11)12-13(9)14(16-15(12)18)10-3-1-5-19-10;1-14-11(13)9-6-7(12)5-8(9)10-3-2-4-15-10;6-4-5-2-1-3-7-5/h1-6H,7H2,(H,16,18);2-4H,5-6H2,1H3;1-3H
InChIKeyBJEAOXWMMNDSCD-UHFFFAOYSA-N
XLogP5.80
TPSA139.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate?
The IUPAC name of furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate (CID 157365840) is furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate.
What is the SMILES notation for furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate?
The canonical SMILES for furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate is COC(=O)C1=C(c2cccs2)CC(=O)C1.N#Cc1ccco1.O=C1CC(c2cccs2)=C2C(=O)NC(c3ccco3)=C12.
What is the InChIKey of furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate?
The InChIKey is BJEAOXWMMNDSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO3S.C11H10O3S.C5H3NO/c17-9-7-8(11-4-2-6-20-11)12-13(9)14(16-15(12)18)10-3-1-5-19-10;1-14-11(13)9-6-7(12)5-8(9)10-3-2-4-15-10;6-4-5-2-1-3-7-5/h1-6H,7H2,(H,16,18);2-4H,5-6H2,1H3;1-3H.
What are the key properties of furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate?
furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate has a molecular weight of 598.66 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-carbonitrile;1-(furan-2-yl)-4-thiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-oxo-2-thiophen-2-ylcyclopentene-1-carboxylate is sourced from PubChem (CID 157365840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).