tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate

C13H14O2S — CID 175217285

IUPACtert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate
SMILESC#CC=C(C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C13H14O2S/c1-5-7-10(11-8-6-9-16-11)12(14)15-13(2,3)4/h1,6-9H,2-4H3
InChIKeyYVUYEAPSQPHLEA-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.11
Rot. Bonds2

About tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate

tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate (PubChem CID 175217285) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate.

Molecular Properties

Compound Nametert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate
PubChem CID175217285
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Nametert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate
SMILESC#CC=C(C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C13H14O2S/c1-5-7-10(11-8-6-9-16-11)12(14)15-13(2,3)4/h1,6-9H,2-4H3
InChIKeyYVUYEAPSQPHLEA-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate
CID 66338153
N-(2-methylbut-3-yn-2-yl)thiophene-2-carboxamide
CID 14552694
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486
tert-butyl N-[(Z)-1-thiophen-2-ylpropylideneamino]carbamate
CID 8972522
methyl (2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-thiophen-2-ylacetate
CID 22628599
2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one
CID 71404653
(Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one
CID 12007120
tert-butyl N-(3-amino-1-oxo-1-thiophen-2-ylpropan-2-yl)carbamate
CID 67508736
tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate
CID 115141760
tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate
CID 16679898
tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate
CID 71508403
tert-butyl 2-(thiophen-2-ylamino)acetate
CID 57324703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate?
The IUPAC name of tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate (CID 175217285) is tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate.
What is the SMILES notation for tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate?
The canonical SMILES for tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate is C#CC=C(C(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate?
The InChIKey is YVUYEAPSQPHLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-5-7-10(11-8-6-9-16-11)12(14)15-13(2,3)4/h1,6-9H,2-4H3.
What are the key properties of tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate?
tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate has a molecular weight of 234.32 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate is sourced from PubChem (CID 175217285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).