(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H21NO5S — CID 108587263

IUPAC(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3c(c2)OCO3)C(c2cccs2)/C1=C(/O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H21NO5S/c28-24(17-8-7-15-4-1-2-5-16(15)12-17)22-23(21-6-3-11-33-21)27(26(30)25(22)29)18-9-10-19-20(13-18)32-14-31-19/h3,6-13,23,28H,1-2,4-5,14H2/b24-22-
InChIKeyMDLDQVFAVSRRTR-GYHWCHFESA-N
MW459.52 g/mol
LogP4.98
Rot. Bonds3

About (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587263) has the molecular formula C26H21NO5S and a molecular weight of 459.52 g/mol. Its IUPAC name is (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587263
Molecular FormulaC26H21NO5S
Molecular Weight459.52 g/mol
Exact Mass459.11
IUPAC Name(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3c(c2)OCO3)C(c2cccs2)/C1=C(/O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H21NO5S/c28-24(17-8-7-15-4-1-2-5-16(15)12-17)22-23(21-6-3-11-33-21)27(26(30)25(22)29)18-9-10-19-20(13-18)32-14-31-19/h3,6-13,23,28H,1-2,4-5,14H2/b24-22-
InChIKeyMDLDQVFAVSRRTR-GYHWCHFESA-N
XLogP4.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.98
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)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587269
(4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587785
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622429
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587989
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587252
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108700857
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622990
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587902
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623125
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622616
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587256
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623425

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587263) is (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc3c(c2)OCO3)C(c2cccs2)/C1=C(/O)c1ccc2c(c1)CCCC2.
What is the InChIKey of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is MDLDQVFAVSRRTR-GYHWCHFESA-N. The full InChI is InChI=1S/C26H21NO5S/c28-24(17-8-7-15-4-1-2-5-16(15)12-17)22-23(21-6-3-11-33-21)27(26(30)25(22)29)18-9-10-19-20(13-18)32-14-31-19/h3,6-13,23,28H,1-2,4-5,14H2/b24-22-.
What are the key properties of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 459.52 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).