(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H19NO5S — CID 108623638

IUPAC(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)C(c2cccs2)/C1=C(/O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C23H19NO5S/c25-21(15-7-8-17-14(12-15)4-1-10-29-17)19-20(18-6-3-11-30-18)24(23(27)22(19)26)13-16-5-2-9-28-16/h2-3,5-9,11-12,20,25H,1,4,10,13H2/b21-19-
InChIKeyOZHJQASUEGZAGW-VZCXRCSSSA-N
MW421.47 g/mol
LogP4.29
Rot. Bonds4

About (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623638) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623638
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)C(c2cccs2)/C1=C(/O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C23H19NO5S/c25-21(15-7-8-17-14(12-15)4-1-10-29-17)19-20(18-6-3-11-30-18)24(23(27)22(19)26)13-16-5-2-9-28-16/h2-3,5-9,11-12,20,25H,1,4,10,13H2/b21-19-
InChIKeyOZHJQASUEGZAGW-VZCXRCSSSA-N
XLogP4.29
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642770
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 7016936
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644344
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576949
(4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587566
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108656830
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 110277419
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2945434
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 5456243
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108640986
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108656027
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108627346

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623638) is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccco2)C(c2cccs2)/C1=C(/O)c1ccc2c(c1)CCCO2.
What is the InChIKey of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is OZHJQASUEGZAGW-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H19NO5S/c25-21(15-7-8-17-14(12-15)4-1-10-29-17)19-20(18-6-3-11-30-18)24(23(27)22(19)26)13-16-5-2-9-28-16/h2-3,5-9,11-12,20,25H,1,4,10,13H2/b21-19-.
What are the key properties of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 421.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).