[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate

C18H16O2S3 — CID 10247992

IUPAC[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C18H16O2S3/c1-12(2)10-18(19)20-11-13-5-6-16(22-13)17-8-7-15(23-17)14-4-3-9-21-14/h3-10H,11H2,1-2H3
InChIKeyHSNLEHYWSHFUHW-UHFFFAOYSA-N
MW360.53 g/mol
LogP6.21
Rot. Bonds5

About [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate

[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate (PubChem CID 10247992) has the molecular formula C18H16O2S3 and a molecular weight of 360.53 g/mol. Its IUPAC name is [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate
PubChem CID10247992
Molecular FormulaC18H16O2S3
Molecular Weight360.53 g/mol
Exact Mass360.03
IUPAC Name[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C18H16O2S3/c1-12(2)10-18(19)20-11-13-5-6-16(22-13)17-8-7-15(23-17)14-4-3-9-21-14/h3-10H,11H2,1-2H3
InChIKeyHSNLEHYWSHFUHW-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.53
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 2-methylprop-2-enoate
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[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methanol
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ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
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2-(5-thiophen-2-ylthiophen-2-yl)acetic acid
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4-(5-thiophen-2-ylthiophen-2-yl)butanoic acid
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2,5-dithiophen-2-ylthiophene;ethane
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1-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butan-2-amine
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ethyl 5-(5-thiophen-2-ylthiophen-2-yl)-1,3,4-thiadiazole-2-carboxylate
CID 66647225
N'-[2-(5-thiophen-2-ylthiophen-2-yl)ethyl]oxamide
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ethyl 2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate?
The IUPAC name of [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate (CID 10247992) is [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate.
What is the SMILES notation for [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate?
The canonical SMILES for [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate is CC(C)=CC(=O)OCc1ccc(-c2ccc(-c3cccs3)s2)s1.
What is the InChIKey of [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate?
The InChIKey is HSNLEHYWSHFUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S3/c1-12(2)10-18(19)20-11-13-5-6-16(22-13)17-8-7-15(23-17)14-4-3-9-21-14/h3-10H,11H2,1-2H3.
What are the key properties of [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate?
[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate has a molecular weight of 360.53 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate is sourced from PubChem (CID 10247992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).