tert-butyl 2-(5-cyanothiophen-2-yl)acetate

C11H13NO2S — CID 18506730

IUPACtert-butyl 2-(5-cyanothiophen-2-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C#N)s1
InChIInChI=1S/C11H13NO2S/c1-11(2,3)14-10(13)6-8-4-5-9(7-12)15-8/h4-5H,6H2,1-3H3
InChIKeyUCESEGQKULHGHY-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl 2-(5-cyanothiophen-2-yl)acetate

tert-butyl 2-(5-cyanothiophen-2-yl)acetate (PubChem CID 18506730) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is tert-butyl 2-(5-cyanothiophen-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-cyanothiophen-2-yl)acetate
PubChem CID18506730
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Nametert-butyl 2-(5-cyanothiophen-2-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C#N)s1
InChIInChI=1S/C11H13NO2S/c1-11(2,3)14-10(13)6-8-4-5-9(7-12)15-8/h4-5H,6H2,1-3H3
InChIKeyUCESEGQKULHGHY-UHFFFAOYSA-N
XLogP2.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate
CID 115978305
(2S)-3-(5-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142628179
tert-butyl N-[2-[(5-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103729204
tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate
CID 166200557
tert-butyl 2-(2-cyano-3-pyridinyl)acetate
CID 135394891
tert-butyl 2-(2-amino-1,3-thiazol-5-yl)acetate
CID 133058846
4-[(5-cyanothiophen-2-yl)methyl]benzoic acid
CID 167136872
tert-butyl 4-(5-cyanothiophen-2-yl)piperidine-1-carboxylate
CID 178075956
tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate
CID 155793451
tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 113415210
(5-cyanothiophen-2-yl)methyl methanesulfonate
CID 86637467
5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675860

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-cyanothiophen-2-yl)acetate?
The IUPAC name of tert-butyl 2-(5-cyanothiophen-2-yl)acetate (CID 18506730) is tert-butyl 2-(5-cyanothiophen-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-cyanothiophen-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-cyanothiophen-2-yl)acetate is CC(C)(C)OC(=O)Cc1ccc(C#N)s1.
What is the InChIKey of tert-butyl 2-(5-cyanothiophen-2-yl)acetate?
The InChIKey is UCESEGQKULHGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-11(2,3)14-10(13)6-8-4-5-9(7-12)15-8/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 2-(5-cyanothiophen-2-yl)acetate?
tert-butyl 2-(5-cyanothiophen-2-yl)acetate has a molecular weight of 223.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-cyanothiophen-2-yl)acetate is sourced from PubChem (CID 18506730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).