4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate

C20H18O4S3 — CID 177442308

IUPAC4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C20H18O4S3/c1-2-19(21)23-11-3-4-12-24-20(22)18-10-9-17(27-18)16-8-7-15(26-16)14-6-5-13-25-14/h2,5-10,13H,1,3-4,11-12H2
InChIKeyANWYHFZCRGSEMZ-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.87
Rot. Bonds9

About 4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate

4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate (PubChem CID 177442308) has the molecular formula C20H18O4S3 and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
PubChem CID177442308
Molecular FormulaC20H18O4S3
Molecular Weight418.56 g/mol
Exact Mass418.04
IUPAC Name4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C20H18O4S3/c1-2-19(21)23-11-3-4-12-24-20(22)18-10-9-17(27-18)16-8-7-15(26-16)14-6-5-13-25-14/h2,5-10,13H,1,3-4,11-12H2
InChIKeyANWYHFZCRGSEMZ-UHFFFAOYSA-N
XLogP5.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529
7-[5-[5-[5-[5-(7-prop-2-enoyloxyheptyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]heptyl prop-2-enoate
CID 101273280
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
2-bromo-1-(5-thiophen-2-ylthiophen-2-yl)ethanone
CID 130133420
2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron
CID 160861948
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
heptyl thiophene-2-carboxylate
CID 574115
ethyl 2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-5-carboxylate
CID 66644585
4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate
CID 21182205
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate?
The IUPAC name of 4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate (CID 177442308) is 4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate is C=CC(=O)OCCCCOC(=O)c1ccc(-c2ccc(-c3cccs3)s2)s1.
What is the InChIKey of 4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate?
The InChIKey is ANWYHFZCRGSEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S3/c1-2-19(21)23-11-3-4-12-24-20(22)18-10-9-17(27-18)16-8-7-15(26-16)14-6-5-13-25-14/h2,5-10,13H,1,3-4,11-12H2.
What are the key properties of 4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate?
4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 177442308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).