tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate

C12H16O2S — CID 16679898

IUPACtert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate
SMILESC=C(Cc1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H16O2S/c1-9(8-10-6-5-7-15-10)11(13)14-12(2,3)4/h5-7H,1,8H2,2-4H3
InChIKeyCQVZKZVQMZNFDD-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate

tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate (PubChem CID 16679898) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate
PubChem CID16679898
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nametert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate
SMILESC=C(Cc1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H16O2S/c1-9(8-10-6-5-7-15-10)11(13)14-12(2,3)4/h5-7H,1,8H2,2-4H3
InChIKeyCQVZKZVQMZNFDD-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate
CID 115141760
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
CID 70020048
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-(2-thiophen-2-ylethylcarbamoylamino)propanoate
CID 3870084
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
3-amino-3-methyl-1-thiophen-2-ylhexan-2-one
CID 116556957
tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate
CID 103112659
1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid
CID 70161893
tert-butyl N-[2-[bis(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamate
CID 67704750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate?
The IUPAC name of tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate (CID 16679898) is tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate?
The canonical SMILES for tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate is C=C(Cc1cccs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate?
The InChIKey is CQVZKZVQMZNFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9(8-10-6-5-7-15-10)11(13)14-12(2,3)4/h5-7H,1,8H2,2-4H3.
What are the key properties of tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate?
tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate has a molecular weight of 224.32 g/mol, XLogP of 3.19, 3 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-ylmethyl)prop-2-enoate is sourced from PubChem (CID 16679898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).