(2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one

C24H20O5S — CID 139050424

IUPAC(2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one
SMILESCOc1ccc([C@@H]2C/C(=C(/C)C(=O)c3cccs3)Oc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C24H20O5S/c1-14(24(25)23-4-3-9-30-23)19-10-17(15-5-7-16(26-2)8-6-15)18-11-21-22(28-13-27-21)12-20(18)29-19/h3-9,11-12,17H,10,13H2,1-2H3/b19-14+/t17-/m0/s1
InChIKeyMDRDBWIZVZAAAK-WFVLPUPGSA-N
MW420.49 g/mol
LogP5.56
Rot. Bonds4

About (2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one

(2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one (PubChem CID 139050424) has the molecular formula C24H20O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is (2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name(2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one
PubChem CID139050424
Molecular FormulaC24H20O5S
Molecular Weight420.49 g/mol
Exact Mass420.10
IUPAC Name(2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one
SMILESCOc1ccc([C@@H]2C/C(=C(/C)C(=O)c3cccs3)Oc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C24H20O5S/c1-14(24(25)23-4-3-9-30-23)19-10-17(15-5-7-16(26-2)8-6-15)18-11-21-22(28-13-27-21)12-20(18)29-19/h3-9,11-12,17H,10,13H2,1-2H3/b19-14+/t17-/m0/s1
InChIKeyMDRDBWIZVZAAAK-WFVLPUPGSA-N
XLogP5.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

8-(4-methoxyphenyl)-7-methylidene-8H-[1,3]dioxolo[4,5-g]chromen-6-one
CID 101448223
N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide
CID 21156897
(6S,8S)-6-methoxy-8-(4-methoxyphenyl)-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene
CID 6993164
1-[8-(4-methoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrole
CID 25135888
6-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 44601497
9-(4-methoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 2984139
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19121054
7-methoxy-3-[(8R)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]-1H-quinolin-2-one
CID 99986944
6-methoxy-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578255
1-[(6R,8R)-8-(4-methoxyphenyl)-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 92855581
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
[(6R,7R)-7-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-yl]methanol
CID 171383652

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one?
The IUPAC name of (2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one (CID 139050424) is (2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for (2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for (2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one is COc1ccc([C@@H]2C/C(=C(/C)C(=O)c3cccs3)Oc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of (2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one?
The InChIKey is MDRDBWIZVZAAAK-WFVLPUPGSA-N. The full InChI is InChI=1S/C24H20O5S/c1-14(24(25)23-4-3-9-30-23)19-10-17(15-5-7-16(26-2)8-6-15)18-11-21-22(28-13-27-21)12-20(18)29-19/h3-9,11-12,17H,10,13H2,1-2H3/b19-14+/t17-/m0/s1.
What are the key properties of (2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one?
(2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one has a molecular weight of 420.49 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 139050424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).