ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate

C33H32O2S2 — CID 122212818

IUPACethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate
SMILESC=C1C(C(=O)OCC)=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(CCCCCC)s4)s3)cc21
InChIInChI=1S/C33H32O2S2/c1-4-6-7-11-14-25-16-18-29(36-25)30-20-19-28(37-30)24-15-17-26-27(21-24)22(3)31(33(34)35-5-2)32(26)23-12-9-8-10-13-23/h8-10,12-13,15-21H,3-7,11,14H2,1-2H3
InChIKeySNMHGDBTPLQFEJ-UHFFFAOYSA-N
MW524.75 g/mol
LogP9.66
Rot. Bonds10

About ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate

ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate (PubChem CID 122212818) has the molecular formula C33H32O2S2 and a molecular weight of 524.75 g/mol. Its IUPAC name is ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate
PubChem CID122212818
Molecular FormulaC33H32O2S2
Molecular Weight524.75 g/mol
Exact Mass524.18
IUPAC Nameethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate
SMILESC=C1C(C(=O)OCC)=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(CCCCCC)s4)s3)cc21
InChIInChI=1S/C33H32O2S2/c1-4-6-7-11-14-25-16-18-29(36-25)30-20-19-28(37-30)24-15-17-26-27(21-24)22(3)31(33(34)35-5-2)32(26)23-12-9-8-10-13-23/h8-10,12-13,15-21H,3-7,11,14H2,1-2H3
InChIKeySNMHGDBTPLQFEJ-UHFFFAOYSA-N
XLogP9.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-methylidene-1-phenyl-5-(5-thiophen-2-ylthiophen-2-yl)indene-2-carboxylate
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CID 25050658
ethyl 3-oxo-1-phenyl-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]indene-2-carboxylate
CID 139204494
[9-[dimethyl(octyl)silyl]-2-[5-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)fluoren-9-yl]-dimethyl-octylsilane
CID 59806443
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CID 24746397
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CID 142697334
2-(5-hexylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene;2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-[5-[7-(5-methylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 159312204
diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
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2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 101136994
(3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one
CID 59584062

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate?
The IUPAC name of ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate (CID 122212818) is ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate.
What is the SMILES notation for ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate?
The canonical SMILES for ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate is C=C1C(C(=O)OCC)=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(CCCCCC)s4)s3)cc21.
What is the InChIKey of ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate?
The InChIKey is SNMHGDBTPLQFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O2S2/c1-4-6-7-11-14-25-16-18-29(36-25)30-20-19-28(37-30)24-15-17-26-27(21-24)22(3)31(33(34)35-5-2)32(26)23-12-9-8-10-13-23/h8-10,12-13,15-21H,3-7,11,14H2,1-2H3.
What are the key properties of ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate?
ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate has a molecular weight of 524.75 g/mol, XLogP of 9.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3-methylidene-1-phenylindene-2-carboxylate is sourced from PubChem (CID 122212818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).