tert-butyl 4-(2-cyanothiophen-3-yl)benzoate

C16H15NO2S — CID 18946809

IUPACtert-butyl 4-(2-cyanothiophen-3-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccsc2C#N)cc1
InChIInChI=1S/C16H15NO2S/c1-16(2,3)19-15(18)12-6-4-11(5-7-12)13-8-9-20-14(13)10-17/h4-9H,1-3H3
InChIKeyNBTKRTHFYVVZIG-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.24
Rot. Bonds2

About tert-butyl 4-(2-cyanothiophen-3-yl)benzoate

tert-butyl 4-(2-cyanothiophen-3-yl)benzoate (PubChem CID 18946809) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is tert-butyl 4-(2-cyanothiophen-3-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyanothiophen-3-yl)benzoate
PubChem CID18946809
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Nametert-butyl 4-(2-cyanothiophen-3-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccsc2C#N)cc1
InChIInChI=1S/C16H15NO2S/c1-16(2,3)19-15(18)12-6-4-11(5-7-12)13-8-9-20-14(13)10-17/h4-9H,1-3H3
InChIKeyNBTKRTHFYVVZIG-UHFFFAOYSA-N
XLogP4.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
methyl 3-(2-cyanothiophen-3-yl)benzoate
CID 18945141
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-(2-methoxyphenyl)benzoate
CID 134941633
tert-butyl 4-(2-cyanoethenyl)benzoate
CID 169484255
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
CID 175791059
tert-butyl 4-[amino(dihydroxy)methyl]benzoate
CID 144609982
tert-butyl 4-(2-ethynyl-4-fluorophenyl)benzoate
CID 178183469
tert-butyl 4-(1-cyanocyclohexyl)benzoate
CID 71499786

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyanothiophen-3-yl)benzoate?
The IUPAC name of tert-butyl 4-(2-cyanothiophen-3-yl)benzoate (CID 18946809) is tert-butyl 4-(2-cyanothiophen-3-yl)benzoate.
What is the SMILES notation for tert-butyl 4-(2-cyanothiophen-3-yl)benzoate?
The canonical SMILES for tert-butyl 4-(2-cyanothiophen-3-yl)benzoate is CC(C)(C)OC(=O)c1ccc(-c2ccsc2C#N)cc1.
What is the InChIKey of tert-butyl 4-(2-cyanothiophen-3-yl)benzoate?
The InChIKey is NBTKRTHFYVVZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-16(2,3)19-15(18)12-6-4-11(5-7-12)13-8-9-20-14(13)10-17/h4-9H,1-3H3.
What are the key properties of tert-butyl 4-(2-cyanothiophen-3-yl)benzoate?
tert-butyl 4-(2-cyanothiophen-3-yl)benzoate has a molecular weight of 285.37 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyanothiophen-3-yl)benzoate is sourced from PubChem (CID 18946809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).