5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate

C14H16O2S — CID 162856872

IUPAC5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate
SMILESCc1ccc(C#CC=CCOC(=O)C(C)C)s1
InChIInChI=1S/C14H16O2S/c1-11(2)14(15)16-10-6-4-5-7-13-9-8-12(3)17-13/h4,6,8-9,11H,10H2,1-3H3
InChIKeyCTYCJIYJQUIHLJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.16
Rot. Bonds3

About 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate

5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate (PubChem CID 162856872) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate
PubChem CID162856872
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate
SMILESCc1ccc(C#CC=CCOC(=O)C(C)C)s1
InChIInChI=1S/C14H16O2S/c1-11(2)14(15)16-10-6-4-5-7-13-9-8-12(3)17-13/h4,6,8-9,11H,10H2,1-3H3
InChIKeyCTYCJIYJQUIHLJ-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate
CID 162855735
4-methyl-1-(5-methylthiophen-2-yl)pent-1-yn-3-amine
CID 130481371
[(E)-3-[4-[(E)-2-[4-(2-methylpropyl)phenyl]ethenyl]phenyl]prop-2-enyl] 2-methylpropanoate
CID 159247460
[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate
CID 168834310
[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate
CID 5315563
ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate
CID 72742933
1-(5-methylthiophen-2-yl)propan-2-ol
CID 13111508
1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one
CID 91751060
4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl 2-methylpropanoate
CID 66656955
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate
CID 58864656
1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate
CID 101435767

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate?
The IUPAC name of 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate (CID 162856872) is 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate?
The canonical SMILES for 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate is Cc1ccc(C#CC=CCOC(=O)C(C)C)s1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate?
The InChIKey is CTYCJIYJQUIHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-11(2)14(15)16-10-6-4-5-7-13-9-8-12(3)17-13/h4,6,8-9,11H,10H2,1-3H3.
What are the key properties of 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate?
5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate has a molecular weight of 248.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate is sourced from PubChem (CID 162856872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).