ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate

C27H20O2S2 — CID 122212817

IUPACethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate
SMILESC=C1C(C(=O)OCC)=C(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)s3)cc21
InChIInChI=1S/C27H20O2S2/c1-3-29-27(28)25-17(2)21-16-19(22-13-14-24(31-22)23-10-7-15-30-23)11-12-20(21)26(25)18-8-5-4-6-9-18/h4-16H,2-3H2,1H3
InChIKeyUJGMYWZFZFAHCK-UHFFFAOYSA-N
MW440.59 g/mol
LogP7.54
Rot. Bonds5

About ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate

ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate (PubChem CID 122212817) has the molecular formula C27H20O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate
PubChem CID122212817
Molecular FormulaC27H20O2S2
Molecular Weight440.59 g/mol
Exact Mass440.09
IUPAC Nameethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate
SMILESC=C1C(C(=O)OCC)=C(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)s3)cc21
InChIInChI=1S/C27H20O2S2/c1-3-29-27(28)25-17(2)21-16-19(22-13-14-24(31-22)23-10-7-15-30-23)11-12-20(21)26(25)18-8-5-4-6-9-18/h4-16H,2-3H2,1H3
InChIKeyUJGMYWZFZFAHCK-UHFFFAOYSA-N
XLogP7.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-oxo-1-phenyl-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]indene-2-carboxylate
CID 139204494
ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate
CID 122212818
ethyl 1-methylidene-3-phenylindene-2-carboxylate
CID 25050658
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate
CID 139201220
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)-1,3,4-thiadiazole-2-carboxylate
CID 66647225
ethyl 2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-5-carboxylate
CID 66644585
ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate
CID 102235999
ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite
CID 87708805
2-(3,5-diethylphenyl)-5-thiophen-2-ylthiophene
CID 141257815

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate?
The IUPAC name of ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate (CID 122212817) is ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate.
What is the SMILES notation for ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate?
The canonical SMILES for ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate is C=C1C(C(=O)OCC)=C(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)s3)cc21.
What is the InChIKey of ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate?
The InChIKey is UJGMYWZFZFAHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O2S2/c1-3-29-27(28)25-17(2)21-16-19(22-13-14-24(31-22)23-10-7-15-30-23)11-12-20(21)26(25)18-8-5-4-6-9-18/h4-16H,2-3H2,1H3.
What are the key properties of ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate?
ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate is sourced from PubChem (CID 122212817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).